 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_H2Qmutation_Cu_high_de2_minus_glu.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_H2Qmutation_Cu_high_de2_minus_glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-6789.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      6792.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                19-Apr-2020 
 ******************************************
 %chk=crystal_H2Qmutation_Cu_high_de2_minus_glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -4.06206   3.30773   1.82759 
 C                    0    -4.0124    3.14549   0.28339 
 C                    0    -2.70074   2.58475  -0.1846 
 C                    0    -2.33828   1.32083  -0.61888 
 N                    0    -1.50342   3.31789  -0.16661 
 C                    0    -0.47027   2.51938  -0.5547 
 N                    0    -0.94765   1.29256  -0.84057 
 C                    -1    4.11203   2.28696   2.56308 
 C                    0     4.55685   1.08412   1.68463 
 C                    0     3.59523   0.81356   0.55977 
 C                    0     2.36501   0.17396   0.54101 
 N                    0     3.77278   1.28767  -0.7488 
 C                    0     2.69435   0.94332  -1.51414 
 N                    0     1.81837   0.26061  -0.74954 
 H                    0    -3.91629   2.3463    2.33251 
 H                    0    -5.03985   3.70225   2.12508 
 H                    0    -3.29916   4.00762   2.19162 
 H                    0    -4.81434   2.47361  -0.04134 
 H                    0    -4.20174   4.11392  -0.19968 
 H                    0    -2.96622   0.4616   -0.7855 
 H                    0    -1.42342   4.2956    0.09443 
 H                    0     0.55738   2.83485  -0.61398 
 H                    0     4.05684   3.21401   1.9797 
 H                    0     3.13185   2.10234   3.01855 
 H                    0     4.83465   2.44327   3.37105 
 H                    0     4.63632   0.18783   2.31047 
 H                    0     5.56108   1.27048   1.2822 
 H                    0     1.8612   -0.33378   1.34717 
 H                    0     4.59431   1.7821   -1.08275 
 H                    0     2.59533   1.16692  -2.56449 
 O                    0    -1.34402  -1.02824  -2.55184 
 H                    0    -1.66664  -1.95152  -2.52891 
 H                    0    -1.4977   -0.61348  -3.42685 
 Cu                   0     0.00606  -0.38616  -1.14206 
 C                    -1   -2.87794  -3.55192   2.49795 
 H                    0    -3.00168  -4.63563   2.62034 
 H                    0    -2.36151  -3.1697    3.3889 
 H                    0    -3.87921  -3.10773   2.47572 
 C                    0    -2.10253  -3.21183   1.20944 
 H                    0    -2.0146   -2.12134   1.11167 
 H                    0    -2.66366  -3.57741   0.33532 
 C                    0    -0.6851   -3.83423   1.21098 
 H                    0    -0.74456  -4.92933   1.25649 
 H                    0    -0.15379  -3.5144    2.12222 
 C                    0     0.17723  -3.4132    0.03184 
 O                    0     0.10942  -2.21409  -0.43318 
 N                    0     1.03511  -4.30663  -0.49345 
 H                    0     1.68512  -4.03971  -1.22775 
 H                    0     1.09676  -5.24976  -0.12382 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0621         Frozen                          !
 ! Y1    R(1,-2)                 3.3077         Frozen                          !
 ! Z1    R(1,-3)                 1.8276         Frozen                          !
 ! X8    R(8,-1)                 4.112          Frozen                          !
 ! Y8    R(8,-2)                 2.287          Frozen                          !
 ! Z8    R(8,-3)                 2.5631         Frozen                          !
 ! X35   R(35,-1)               -2.8779         Frozen                          !
 ! Y35   R(35,-2)               -3.5519         Frozen                          !
 ! Z35   R(35,-3)                2.4979         Frozen                          !
 ! R1    R(1,2)                  1.5535         estimate D2E/DX2                !
 ! R2    R(1,15)                 1.0957         estimate D2E/DX2                !
 ! R3    R(1,16)                 1.0955         estimate D2E/DX2                !
 ! R4    R(1,17)                 1.0974         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5013         estimate D2E/DX2                !
 ! R6    R(2,18)                 1.0954         estimate D2E/DX2                !
 ! R7    R(2,19)                 1.0987         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4041         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4085         estimate D2E/DX2                !
 ! R11   R(4,20)                 1.0772         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3622         estimate D2E/DX2                !
 ! R13   R(5,21)                 1.0151         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3471         estimate D2E/DX2                !
 ! R15   R(6,22)                 1.0766         estimate D2E/DX2                !
 ! R16   R(7,34)                 1.9541         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5545         estimate D2E/DX2                !
 ! R18   R(8,23)                 1.0967         estimate D2E/DX2                !
 ! R19   R(8,24)                 1.0965         estimate D2E/DX2                !
 ! R20   R(8,25)                 1.0952         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5044         estimate D2E/DX2                !
 ! R22   R(9,26)                 1.0961         estimate D2E/DX2                !
 ! R23   R(9,27)                 1.0978         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3867         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4031         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4042         estimate D2E/DX2                !
 ! R27   R(11,28)                1.0777         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3665         estimate D2E/DX2                !
 ! R29   R(12,29)                1.0153         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3483         estimate D2E/DX2                !
 ! R31   R(13,30)                1.0784         estimate D2E/DX2                !
 ! R32   R(14,34)                1.9639         estimate D2E/DX2                !
 ! R33   R(31,32)                0.9783         estimate D2E/DX2                !
 ! R34   R(31,33)                0.9804         estimate D2E/DX2                !
 ! R35   R(31,34)                2.0549         estimate D2E/DX2                !
 ! R36   R(34,46)                1.9633         estimate D2E/DX2                !
 ! R37   R(35,36)                1.0976         estimate D2E/DX2                !
 ! R38   R(35,37)                1.0985         estimate D2E/DX2                !
 ! R39   R(35,38)                1.0956         estimate D2E/DX2                !
 ! R40   R(35,39)                1.5418         estimate D2E/DX2                !
 ! R41   R(39,40)                1.0984         estimate D2E/DX2                !
 ! R42   R(39,41)                1.1012         estimate D2E/DX2                !
 ! R43   R(39,42)                1.5481         estimate D2E/DX2                !
 ! R44   R(42,43)                1.0977         estimate D2E/DX2                !
 ! R45   R(42,44)                1.1022         estimate D2E/DX2                !
 ! R46   R(42,45)                1.5203         estimate D2E/DX2                !
 ! R47   R(45,46)                1.2879         estimate D2E/DX2                !
 ! R48   R(45,47)                1.3454         estimate D2E/DX2                !
 ! R49   R(47,48)                1.0163         estimate D2E/DX2                !
 ! R50   R(47,49)                1.0149         estimate D2E/DX2                !
 ! A1    A(2,1,15)             111.234          estimate D2E/DX2                !
 ! A2    A(2,1,16)             109.6371         estimate D2E/DX2                !
 ! A3    A(2,1,17)             111.9692         estimate D2E/DX2                !
 ! A4    A(15,1,16)            108.0346         estimate D2E/DX2                !
 ! A5    A(15,1,17)            108.3159         estimate D2E/DX2                !
 ! A6    A(16,1,17)            107.4997         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.135          estimate D2E/DX2                !
 ! A8    A(1,2,18)             109.592          estimate D2E/DX2                !
 ! A9    A(1,2,19)             109.8464         estimate D2E/DX2                !
 ! A10   A(3,2,18)             108.5484         estimate D2E/DX2                !
 ! A11   A(3,2,19)             110.0436         estimate D2E/DX2                !
 ! A12   A(18,2,19)            106.5071         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.8649         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.0939         estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.9163         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.0339         estimate D2E/DX2                !
 ! A17   A(3,4,20)             128.6075         estimate D2E/DX2                !
 ! A18   A(7,4,20)             122.3576         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.6957         estimate D2E/DX2                !
 ! A20   A(3,5,21)             124.9893         estimate D2E/DX2                !
 ! A21   A(6,5,21)             125.3148         estimate D2E/DX2                !
 ! A22   A(5,6,7)              108.9976         estimate D2E/DX2                !
 ! A23   A(5,6,22)             124.6019         estimate D2E/DX2                !
 ! A24   A(7,6,22)             126.4002         estimate D2E/DX2                !
 ! A25   A(4,7,6)              107.3496         estimate D2E/DX2                !
 ! A26   A(4,7,34)             121.5606         estimate D2E/DX2                !
 ! A27   A(6,7,34)             129.9522         estimate D2E/DX2                !
 ! A28   A(9,8,23)             111.585          estimate D2E/DX2                !
 ! A29   A(9,8,24)             111.1165         estimate D2E/DX2                !
 ! A30   A(9,8,25)             109.7879         estimate D2E/DX2                !
 ! A31   A(23,8,24)            108.5603         estimate D2E/DX2                !
 ! A32   A(23,8,25)            107.7571         estimate D2E/DX2                !
 ! A33   A(24,8,25)            107.9028         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.2589         estimate D2E/DX2                !
 ! A35   A(8,9,26)             109.3194         estimate D2E/DX2                !
 ! A36   A(8,9,27)             109.7292         estimate D2E/DX2                !
 ! A37   A(10,9,26)            109.0389         estimate D2E/DX2                !
 ! A38   A(10,9,27)            109.9476         estimate D2E/DX2                !
 ! A39   A(26,9,27)            106.3684         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.3118         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.7577         estimate D2E/DX2                !
 ! A42   A(11,10,12)           104.8033         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.2285         estimate D2E/DX2                !
 ! A44   A(10,11,28)           128.4547         estimate D2E/DX2                !
 ! A45   A(14,11,28)           122.314          estimate D2E/DX2                !
 ! A46   A(10,12,13)           109.7138         estimate D2E/DX2                !
 ! A47   A(10,12,29)           125.008          estimate D2E/DX2                !
 ! A48   A(13,12,29)           125.2436         estimate D2E/DX2                !
 ! A49   A(12,13,14)           108.8271         estimate D2E/DX2                !
 ! A50   A(12,13,30)           124.4505         estimate D2E/DX2                !
 ! A51   A(14,13,30)           126.6996         estimate D2E/DX2                !
 ! A52   A(11,14,13)           107.4272         estimate D2E/DX2                !
 ! A53   A(11,14,34)           121.5072         estimate D2E/DX2                !
 ! A54   A(13,14,34)           130.7637         estimate D2E/DX2                !
 ! A55   A(32,31,33)           111.6213         estimate D2E/DX2                !
 ! A56   A(32,31,34)           119.7017         estimate D2E/DX2                !
 ! A57   A(33,31,34)           125.6679         estimate D2E/DX2                !
 ! A58   A(7,34,14)             97.8528         estimate D2E/DX2                !
 ! A59   A(7,34,31)             93.0739         estimate D2E/DX2                !
 ! A60   A(7,34,46)            140.3383         estimate D2E/DX2                !
 ! A61   A(14,34,31)           147.8154         estimate D2E/DX2                !
 ! A62   A(14,34,46)           100.7121         estimate D2E/DX2                !
 ! A63   A(31,34,46)            89.5064         estimate D2E/DX2                !
 ! A64   A(36,35,37)           107.8257         estimate D2E/DX2                !
 ! A65   A(36,35,38)           107.4291         estimate D2E/DX2                !
 ! A66   A(36,35,39)           111.5728         estimate D2E/DX2                !
 ! A67   A(37,35,38)           107.7605         estimate D2E/DX2                !
 ! A68   A(37,35,39)           111.3859         estimate D2E/DX2                !
 ! A69   A(38,35,39)           110.6856         estimate D2E/DX2                !
 ! A70   A(35,39,40)           109.49           estimate D2E/DX2                !
 ! A71   A(35,39,41)           109.5041         estimate D2E/DX2                !
 ! A72   A(35,39,42)           111.775          estimate D2E/DX2                !
 ! A73   A(40,39,41)           107.4419         estimate D2E/DX2                !
 ! A74   A(40,39,42)           109.0237         estimate D2E/DX2                !
 ! A75   A(41,39,42)           109.5051         estimate D2E/DX2                !
 ! A76   A(39,42,43)           110.5829         estimate D2E/DX2                !
 ! A77   A(39,42,44)           108.9968         estimate D2E/DX2                !
 ! A78   A(39,42,45)           114.031          estimate D2E/DX2                !
 ! A79   A(43,42,44)           106.3391         estimate D2E/DX2                !
 ! A80   A(43,42,45)           109.8271         estimate D2E/DX2                !
 ! A81   A(44,42,45)           106.7042         estimate D2E/DX2                !
 ! A82   A(42,45,46)           120.5329         estimate D2E/DX2                !
 ! A83   A(42,45,47)           118.7242         estimate D2E/DX2                !
 ! A84   A(46,45,47)           120.7221         estimate D2E/DX2                !
 ! A85   A(45,47,48)           121.0305         estimate D2E/DX2                !
 ! A86   A(45,47,49)           120.9082         estimate D2E/DX2                !
 ! A87   A(48,47,49)           117.9278         estimate D2E/DX2                !
 ! A88   L(34,46,45,9,-1)      180.0            estimate D2E/DX2                !
 ! A89   L(34,46,45,9,-2)      180.0            estimate D2E/DX2                !
 ! D1    D(15,1,2,3)           -59.6097         estimate D2E/DX2                !
 ! D2    D(15,1,2,18)           61.0076         estimate D2E/DX2                !
 ! D3    D(15,1,2,19)          177.694          estimate D2E/DX2                !
 ! D4    D(16,1,2,3)          -179.0353         estimate D2E/DX2                !
 ! D5    D(16,1,2,18)          -58.418          estimate D2E/DX2                !
 ! D6    D(16,1,2,19)           58.2683         estimate D2E/DX2                !
 ! D7    D(17,1,2,3)            61.7419         estimate D2E/DX2                !
 ! D8    D(17,1,2,18)         -177.6409         estimate D2E/DX2                !
 ! D9    D(17,1,2,19)          -60.9545         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            103.7512         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)            -71.539          estimate D2E/DX2                !
 ! D12   D(18,2,3,4)           -17.4685         estimate D2E/DX2                !
 ! D13   D(18,2,3,5)           167.2414         estimate D2E/DX2                !
 ! D14   D(19,2,3,4)          -133.6642         estimate D2E/DX2                !
 ! D15   D(19,2,3,5)            51.0457         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)           -175.1927         estimate D2E/DX2                !
 ! D17   D(2,3,4,20)             5.1582         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)              0.7251         estimate D2E/DX2                !
 ! D19   D(5,3,4,20)          -178.924          estimate D2E/DX2                !
 ! D20   D(2,3,5,6)            175.5287         estimate D2E/DX2                !
 ! D21   D(2,3,5,21)            -4.6076         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)             -0.8431         estimate D2E/DX2                !
 ! D23   D(4,3,5,21)           179.0206         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.3605         estimate D2E/DX2                !
 ! D25   D(3,4,7,34)           168.5842         estimate D2E/DX2                !
 ! D26   D(20,4,7,6)           179.3149         estimate D2E/DX2                !
 ! D27   D(20,4,7,34)          -11.7404         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.6485         estimate D2E/DX2                !
 ! D29   D(3,5,6,22)          -179.1528         estimate D2E/DX2                !
 ! D30   D(21,5,6,7)          -179.2147         estimate D2E/DX2                !
 ! D31   D(21,5,6,22)            0.9841         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.1779         estimate D2E/DX2                !
 ! D33   D(5,6,7,34)          -167.8711         estimate D2E/DX2                !
 ! D34   D(22,6,7,4)           179.6188         estimate D2E/DX2                !
 ! D35   D(22,6,7,34)           11.9256         estimate D2E/DX2                !
 ! D36   D(4,7,34,14)         -161.7303         estimate D2E/DX2                !
 ! D37   D(4,7,34,31)           48.6162         estimate D2E/DX2                !
 ! D38   D(4,7,34,46)          -44.3217         estimate D2E/DX2                !
 ! D39   D(6,7,34,14)            4.456          estimate D2E/DX2                !
 ! D40   D(6,7,34,31)         -145.1974         estimate D2E/DX2                !
 ! D41   D(6,7,34,46)          121.8647         estimate D2E/DX2                !
 ! D42   D(23,8,9,10)          -61.0002         estimate D2E/DX2                !
 ! D43   D(23,8,9,26)          177.8688         estimate D2E/DX2                !
 ! D44   D(23,8,9,27)           61.5748         estimate D2E/DX2                !
 ! D45   D(24,8,9,10)           60.3145         estimate D2E/DX2                !
 ! D46   D(24,8,9,26)          -60.8165         estimate D2E/DX2                !
 ! D47   D(24,8,9,27)         -177.1105         estimate D2E/DX2                !
 ! D48   D(25,8,9,10)          179.5998         estimate D2E/DX2                !
 ! D49   D(25,8,9,26)           58.4688         estimate D2E/DX2                !
 ! D50   D(25,8,9,27)          -57.8253         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          -78.4336         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)           96.8149         estimate D2E/DX2                !
 ! D53   D(26,9,10,11)          42.8584         estimate D2E/DX2                !
 ! D54   D(26,9,10,12)        -141.8931         estimate D2E/DX2                !
 ! D55   D(27,9,10,11)         159.115          estimate D2E/DX2                !
 ! D56   D(27,9,10,12)         -25.6365         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)         176.0074         estimate D2E/DX2                !
 ! D58   D(9,10,11,28)          -4.5996         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.0921         estimate D2E/DX2                !
 ! D60   D(12,10,11,28)        179.4852         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)        -176.3759         estimate D2E/DX2                !
 ! D62   D(9,10,12,29)           5.6738         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.0657         estimate D2E/DX2                !
 ! D64   D(11,10,12,29)       -178.016          estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -0.0869         estimate D2E/DX2                !
 ! D66   D(10,11,14,34)       -174.4152         estimate D2E/DX2                !
 ! D67   D(28,11,14,13)       -179.5245         estimate D2E/DX2                !
 ! D68   D(28,11,14,34)          6.1472         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)          0.0138         estimate D2E/DX2                !
 ! D70   D(10,12,13,30)       -178.3457         estimate D2E/DX2                !
 ! D71   D(29,12,13,14)        177.9582         estimate D2E/DX2                !
 ! D72   D(29,12,13,30)         -0.4014         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.0441         estimate D2E/DX2                !
 ! D74   D(12,13,14,34)        173.657          estimate D2E/DX2                !
 ! D75   D(30,13,14,11)        178.3569         estimate D2E/DX2                !
 ! D76   D(30,13,14,34)         -8.0302         estimate D2E/DX2                !
 ! D77   D(11,14,34,7)          92.0221         estimate D2E/DX2                !
 ! D78   D(11,14,34,31)       -159.2683         estimate D2E/DX2                !
 ! D79   D(11,14,34,46)        -52.7622         estimate D2E/DX2                !
 ! D80   D(13,14,34,7)         -80.8264         estimate D2E/DX2                !
 ! D81   D(13,14,34,31)         27.8831         estimate D2E/DX2                !
 ! D82   D(13,14,34,46)        134.3893         estimate D2E/DX2                !
 ! D83   D(32,31,34,7)        -135.5921         estimate D2E/DX2                !
 ! D84   D(32,31,34,14)        114.3968         estimate D2E/DX2                !
 ! D85   D(32,31,34,46)          4.8068         estimate D2E/DX2                !
 ! D86   D(33,31,34,7)          65.7275         estimate D2E/DX2                !
 ! D87   D(33,31,34,14)        -44.2836         estimate D2E/DX2                !
 ! D88   D(33,31,34,46)       -153.8736         estimate D2E/DX2                !
 ! D89   D(7,34,45,42)          -0.926          estimate D2E/DX2                !
 ! D90   D(7,34,45,47)        -179.2473         estimate D2E/DX2                !
 ! D91   D(14,34,45,42)        115.5632         estimate D2E/DX2                !
 ! D92   D(14,34,45,47)        -62.7581         estimate D2E/DX2                !
 ! D93   D(31,34,45,42)        -95.1484         estimate D2E/DX2                !
 ! D94   D(31,34,45,47)         86.5304         estimate D2E/DX2                !
 ! D95   D(36,35,39,40)        178.9694         estimate D2E/DX2                !
 ! D96   D(36,35,39,41)         61.4097         estimate D2E/DX2                !
 ! D97   D(36,35,39,42)        -60.1187         estimate D2E/DX2                !
 ! D98   D(37,35,39,40)        -60.4761         estimate D2E/DX2                !
 ! D99   D(37,35,39,41)       -178.0358         estimate D2E/DX2                !
 ! D100  D(37,35,39,42)         60.4357         estimate D2E/DX2                !
 ! D101  D(38,35,39,40)         59.3939         estimate D2E/DX2                !
 ! D102  D(38,35,39,41)        -58.1658         estimate D2E/DX2                !
 ! D103  D(38,35,39,42)       -179.6942         estimate D2E/DX2                !
 ! D104  D(35,39,42,43)         61.6835         estimate D2E/DX2                !
 ! D105  D(35,39,42,44)        -54.8741         estimate D2E/DX2                !
 ! D106  D(35,39,42,45)       -173.9741         estimate D2E/DX2                !
 ! D107  D(40,39,42,43)       -177.134          estimate D2E/DX2                !
 ! D108  D(40,39,42,44)         66.3084         estimate D2E/DX2                !
 ! D109  D(40,39,42,45)        -52.7916         estimate D2E/DX2                !
 ! D110  D(41,39,42,43)        -59.8443         estimate D2E/DX2                !
 ! D111  D(41,39,42,44)       -176.402          estimate D2E/DX2                !
 ! D112  D(41,39,42,45)         64.498          estimate D2E/DX2                !
 ! D113  D(39,42,45,46)         36.8161         estimate D2E/DX2                !
 ! D114  D(39,42,45,47)       -144.8296         estimate D2E/DX2                !
 ! D115  D(43,42,45,46)        161.5625         estimate D2E/DX2                !
 ! D116  D(43,42,45,47)        -20.0831         estimate D2E/DX2                !
 ! D117  D(44,42,45,46)        -83.576          estimate D2E/DX2                !
 ! D118  D(44,42,45,47)         94.7784         estimate D2E/DX2                !
 ! D119  D(42,45,47,48)       -174.6124         estimate D2E/DX2                !
 ! D120  D(42,45,47,49)          1.0988         estimate D2E/DX2                !
 ! D121  D(46,45,47,48)          3.7388         estimate D2E/DX2                !
 ! D122  D(46,45,47,49)        179.45           estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    280 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.012401    3.145493    0.283391
      3          6           0       -2.700740    2.584750   -0.184595
      4          6           0       -2.338277    1.320833   -0.618881
      5          7           0       -1.503424    3.317895   -0.166609
      6          6           0       -0.470268    2.519382   -0.554696
      7          7           0       -0.947650    1.292558   -0.840566
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.556853    1.084125    1.684629
     10          6           0        3.595230    0.813562    0.559771
     11          6           0        2.365005    0.173962    0.541006
     12          7           0        3.772783    1.287672   -0.748797
     13          6           0        2.694348    0.943318   -1.514135
     14          7           0        1.818366    0.260611   -0.749540
     15          1           0       -3.916287    2.346295    2.332507
     16          1           0       -5.039847    3.702248    2.125080
     17          1           0       -3.299159    4.007623    2.191622
     18          1           0       -4.814342    2.473612   -0.041342
     19          1           0       -4.201738    4.113915   -0.199679
     20          1           0       -2.966222    0.461604   -0.785498
     21          1           0       -1.423418    4.295603    0.094429
     22          1           0        0.557385    2.834846   -0.613983
     23          1           0        4.056844    3.214015    1.979705
     24          1           0        3.131849    2.102340    3.018552
     25          1           0        4.834646    2.443268    3.371054
     26          1           0        4.636316    0.187826    2.310472
     27          1           0        5.561075    1.270480    1.282204
     28          1           0        1.861201   -0.333778    1.347173
     29          1           0        4.594307    1.782098   -1.082748
     30          1           0        2.595327    1.166921   -2.564488
     31          8           0       -1.344021   -1.028237   -2.551842
     32          1           0       -1.666640   -1.951518   -2.528911
     33          1           0       -1.497696   -0.613479   -3.426848
     34         29           0        0.006060   -0.386159   -1.142059
     35          6           0       -2.877938   -3.551925    2.497945
     36          1           0       -3.001682   -4.635626    2.620338
     37          1           0       -2.361512   -3.169700    3.388903
     38          1           0       -3.879214   -3.107734    2.475721
     39          6           0       -2.102525   -3.211828    1.209436
     40          1           0       -2.014601   -2.121342    1.111667
     41          1           0       -2.663662   -3.577411    0.335324
     42          6           0       -0.685101   -3.834233    1.210982
     43          1           0       -0.744559   -4.929329    1.256491
     44          1           0       -0.153790   -3.514403    2.122221
     45          6           0        0.177231   -3.413198    0.031842
     46          8           0        0.109424   -2.214091   -0.433178
     47          7           0        1.035106   -4.306625   -0.493449
     48          1           0        1.685119   -4.039709   -1.227751
     49          1           0        1.096757   -5.249764   -0.123816
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553487   0.000000
     3  C    2.534711   1.501300   0.000000
     4  C    3.592267   2.635560   1.384727   0.000000
     5  N    3.243999   2.554836   1.404062   2.211286   0.000000
     6  C    4.381520   3.693388   2.261913   2.220382   1.362221
     7  N    4.569408   3.753578   2.274507   1.408469   2.205696
     8  C    8.270345   8.481768   7.352019   7.257044   6.328296
     9  C    8.902275   8.924395   7.643202   7.273583   6.718912
    10  C    8.152442   7.961806   6.582585   6.070671   5.726743
    11  C    7.265187   7.040432   5.656869   4.978103   5.034857
    12  N    8.491356   8.070068   6.626253   6.112530   5.683230
    13  C    7.899783   7.284309   5.793871   5.125554   5.007568
    14  N    7.106751   6.586907   5.113033   4.291716   4.552042
    15  H    1.095695   2.201551   2.805391   3.500340   3.607145
    16  H    1.095544   2.181155   3.472005   4.527576   4.231530
    17  H    1.097448   2.212087   2.833564   4.005130   3.043295
    18  H    2.180498   1.095439   2.121365   2.791658   3.419165
    19  H    2.186150   1.098657   2.142795   3.383715   2.813475
    20  H    4.016154   3.072504   2.222457   1.077196   3.268211
    21  H    3.307894   2.839242   2.153236   3.192966   1.015113
    22  H    5.246346   4.667411   3.295800   3.267585   2.163426
    23  H    8.120869   8.245901   7.123560   7.157817   5.961043
    24  H    7.390784   7.720725   6.671729   6.615433   5.754006
    25  H    9.070885   9.396650   8.333349   8.284338   7.311030
    26  H    9.253578   9.362540   8.111904   7.649167   7.323228
    27  H    9.851525   9.806363   8.493315   8.125049   7.496540
    28  H    6.969676   6.909137   5.628093   4.923284   5.191046
    29  H    9.259064   8.820465   7.393824   6.963379   6.354550
    30  H    8.257976   7.462388   5.976826   5.305612   5.213087
    31  O    6.735556   5.707786   4.527495   3.200470   4.960202
    32  H    7.237179   6.276238   5.209885   3.848063   5.777008
    33  H    7.039950   5.849742   4.710433   3.511810   5.107337
    34  Cu   6.246054   5.536471   4.131562   2.946770   4.117045
    35  C    6.993308   7.144695   6.699716   5.809441   7.495569
    36  H    8.052933   8.187105   7.751906   6.812639   8.559810
    37  H    6.876529   7.228506   6.782231   6.018950   7.447608
    38  H    6.450710   6.627737   6.393001   5.618119   7.342683
    39  C    6.835677   6.702292   5.991786   4.893193   6.699978
    40  H    5.846317   5.693575   4.929339   3.866281   5.610756
    41  H    7.182443   6.857057   6.184166   5.000917   7.010230
    42  C    7.924118   7.787678   6.871228   5.714551   7.329416
    43  H    8.898375   8.765185   7.897136   6.717253   8.403440
    44  H    7.867836   7.913557   7.000573   5.972029   7.330795
    45  C    8.146602   7.786701   6.656195   5.400210   6.940576
    46  O    7.280303   6.799122   5.566659   4.303651   5.768467
    47  N    9.452337   9.034095   7.844934   6.562296   8.042653
    48  H    9.815802   9.293676   8.012951   6.730070   8.088706
    49  H   10.180963   9.836140   8.706565   7.430833   8.953633
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347113   0.000000
     8  C    5.547250   6.178509   0.000000
     9  C    5.687397   6.059671   1.554465   0.000000
    10  C    4.547542   4.777880   2.539927   1.504403   0.000000
    11  C    3.839314   3.759479   3.406703   2.634477   1.386685
    12  N    4.422473   4.721327   3.475946   2.564714   1.403087
    13  C    3.663236   3.720190   4.520938   3.704166   2.264843
    14  N    3.221469   2.953650   4.510036   3.755351   2.275367
    15  H    4.498994   4.471192   8.031843   8.591096   7.868593
    16  H    5.427837   5.598905   9.271012   9.957169   9.239007
    17  H    4.214231   4.700568   7.617370   8.397667   7.771587
    18  H    4.374541   4.121281   9.300426   9.629588   8.592905
    19  H    4.073382   4.354295   8.949262   9.457440   8.500695
    20  H    3.243071   2.183610   8.040305   7.942652   6.707181
    21  H    2.117738   3.181014   6.385142   6.971798   6.126009
    22  H    1.076616   2.166823   4.798896   4.934003   3.832988
    23  H    5.234543   6.057300   1.096726   2.207603   2.826919
    24  H    5.090901   5.673698   1.096487   2.201534   2.814476
    25  H    6.599956   7.245469   1.095185   2.183683   3.477845
    26  H    6.302582   6.506162   2.178313   1.096059   2.130811
    27  H    6.427368   6.846177   2.184862   1.097787   2.143649
    28  H    4.146490   3.914181   3.662363   3.064452   2.223342
    29  H    5.145128   5.568805   3.712082   2.854285   2.152692
    30  H    3.907210   3.942129   5.463226   4.680752   3.299343
    31  O    4.163849   2.910612   8.180551   7.565055   6.121320
    32  H    5.031678   3.727128   8.791249   8.105610   6.698724
    33  H    4.372606   3.259506   8.704067   8.103494   6.623252
    34  Cu   3.002342   1.954112   6.142685   5.555323   4.149422
    35  C    7.209456   6.191985   9.108040   8.799463   8.044619
    36  H    8.226970   7.165212   9.926243   9.524839   8.801070
    37  H    7.175962   6.308657   8.506691   8.298394   7.704099
    38  H    7.243534   6.241346   9.642108   9.453292   8.655330
    39  C    6.214756   5.081903   8.407714   7.939039   7.006443
    40  H    5.167016   4.074838   7.686044   7.333983   6.355191
    41  H    6.540183   5.295659   9.233833   8.699792   7.648840
    42  C    6.597893   5.528270   7.893641   7.203656   6.351953
    43  H    7.670655   6.568925   8.795931   8.028070   7.231873
    44  H    6.608525   5.702209   7.214384   6.597583   5.935292
    45  C    5.996565   4.916359   7.374386   6.491433   5.461403
    46  O    4.770386   3.685100   6.727394   5.928149   4.722655
    47  N    6.990299   5.950014   7.892094   6.797566   5.820638
    48  H    6.936885   5.959400   7.764471   6.556103   5.513438
    49  H    7.937308   6.891683   8.550640   7.440489   6.593449
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210380   0.000000
    13  C    2.219004   1.366508   0.000000
    14  N    1.404219   2.207849   1.348347   0.000000
    15  H    6.883542   8.350863   7.775956   6.836325   0.000000
    16  H    8.354037   9.578715   8.981834   8.194107   1.773138
    17  H    7.035926   8.127519   7.684057   6.991395   1.777837
    18  H    7.561121   8.697452   7.803291   7.027926   2.541234
    19  H    7.693762   8.478335   7.703018   7.168819   3.101278
    20  H    5.501303   6.789545   5.727566   4.788943   3.765188
    21  H    5.616005   6.062935   5.548088   5.244293   3.875976
    22  H    3.417865   3.570813   2.992451   2.869693   5.379055
    23  H    3.764850   3.352046   4.383991   4.602408   8.027965
    24  H    3.231861   3.907352   4.698936   4.394966   7.085648
    25  H    4.388399   4.408642   5.540379   5.553488   8.812878
    26  H    2.879245   3.363699   4.355413   4.160506   8.820799
    27  H    3.459276   2.706150   4.018043   4.376721   9.595880
    28  H    1.077740   3.267466   3.242251   2.179757   6.444614
    29  H    3.192564   1.015324   2.121201   3.183049   9.187627
    30  H    3.268503   2.167422   1.078446   2.172350   8.232412
    31  O    4.976732   5.898820   4.612189   3.861361   6.469999
    32  H    5.495109   6.576358   5.331797   4.494991   6.867714
    33  H    5.593245   6.210014   4.863673   4.350664   6.912309
    34  Cu   2.951452   4.140600   3.022059   1.963883   5.909630
    35  C    6.723116   8.842800   8.206970   6.865628   5.991205
    36  H    7.500473   9.608845   8.981272   7.652586   7.047452
    37  H    6.452174   8.638188   8.155882   6.809194   5.827478
    38  H    7.314569   9.395220   8.691472   7.362776   5.456035
    39  C    5.645281   7.655026   6.906017   5.591852   5.953465
    40  H    4.977452   6.969685   6.201708   4.881539   5.006660
    41  H    6.277149   8.140772   7.250225   5.999660   6.375586
    42  C    5.081106   7.067345   6.455380   5.184471   7.063803
    43  H    6.018712   7.942208   7.347819   6.126028   8.009518
    44  H    4.737996   6.835250   6.419210   5.136841   6.967667
    45  C    4.232413   5.969553   5.263568   4.098872   7.431131
    46  O    3.426292   5.077613   4.221319   3.024023   6.682252
    47  N    4.786897   6.233477   5.599713   4.640983   8.761488
    48  H    4.620148   5.741839   5.092260   4.328878   9.210442
    49  H    5.609567   7.091528   6.545192   5.592537   9.426783
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768523   0.000000
    18  H    2.500756   3.104046   0.000000
    19  H    2.505274   2.558177   1.758110   0.000000
    20  H    4.824226   4.642019   2.831518   3.899880   0.000000
    21  H    4.189770   2.828349   3.851812   2.799745   4.225407
    22  H    6.291570   4.911187   5.414228   4.945393   4.251765
    23  H    9.110943   7.401723   9.128569   8.588580   8.034025
    24  H    8.374641   6.758090   8.523072   8.257418   7.372197
    25  H   10.032103   8.366424  10.234664   9.858876   9.058557
    26  H   10.296293   8.807765  10.003538   9.991308   8.213316
    27  H   10.908872   9.317872  10.528466  10.275876   8.811610
    28  H    8.032379   6.796335   7.373757   7.676846   5.337128
    29  H   10.334121   8.830700   9.491333   9.142625   7.680733
    30  H    9.312132   8.089199   7.935799   7.776708   5.881590
    31  O    7.609876   7.189082   5.532512   6.335688   2.823319
    32  H    8.062458   7.775597   5.973090   6.974347   3.248316
    33  H    7.873768   7.494468   5.656140   6.330459   3.207662
    34  Cu   7.269831   6.429870   5.711930   6.232521   3.111318
    35  C    7.578648   7.577468   6.819438   8.233755   5.186251
    36  H    8.597647   8.658986   7.804584   9.270766   6.130475
    37  H    7.482940   7.336663   7.044851   8.325587   5.565758
    38  H    6.917071   7.144612   6.193665   7.708048   4.920292
    39  C    7.567741   7.383569   6.422041   7.749762   4.268469
    40  H    6.640280   6.354573   5.502870   6.736588   3.343116
    41  H    7.864026   7.834694   6.432898   7.861832   4.202549
    42  C    8.752024   8.324041   7.642503   8.805098   5.257724
    43  H    9.680293   9.341818   8.546990   9.790444   6.177998
    44  H    8.715137   8.153468   7.890378   8.942502   5.672145
    45  C    9.068027   8.474580   7.718528   8.711280   5.056028
    46  O    8.250015   7.564241   6.809668   7.660568   4.091830
    47  N   10.387675   9.753060   8.966162   9.920501   6.231527
    48  H   10.789093  10.064526   9.277603  10.109085   6.487864
    49  H   11.083950  10.506405   9.726172  10.759102   7.040265
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561100   0.000000
    23  H    5.895538   4.372322   0.000000
    24  H    5.840493   4.512178   1.780629   0.000000
    25  H    7.302793   5.859080   1.770559   1.772006   0.000000
    26  H    7.648859   5.674225   3.098873   2.535776   2.500238
    27  H    7.703591   5.574915   2.554711   3.099683   2.503283
    28  H    5.812853   3.947943   4.219926   3.216011   4.544167
    29  H    6.626949   4.198185   3.423137   4.366005   4.509020
    30  H    5.745329   3.277141   5.193873   5.686230   6.471034
    31  O    5.945781   4.721657   8.228058   7.801488   9.236231
    32  H    6.779940   5.614492   8.931328   8.380550   9.817864
    33  H    6.041853   4.901684   8.644850   8.387583   9.780272
    34  Cu   5.048881   3.310242   6.254239   5.768351   7.189513
    35  C    8.335239   7.891538   9.702458   8.267967   9.807579
    36  H    9.414775   8.884579  10.575919   9.120250  10.586895
    37  H    8.213667   7.784448   9.161492   7.622898   9.126358
    38  H    8.155421   8.033924  10.158324   8.751831  10.370468
    39  C    7.620101   6.852901   8.934349   7.675412   9.207445
    40  H    6.523914   5.844380   8.129081   6.925435   8.535378
    41  H    7.973743   7.238326   9.694980   8.546767  10.084089
    42  C    8.239298   7.025018   8.529640   7.285555   8.633686
    43  H    9.322586   8.091734   9.481063   8.220449   9.484414
    44  H    8.168236   6.950219   7.938599   6.568610   7.870065
    45  C    7.873474   6.292826   7.922469   6.933352   8.193903
    46  O    6.708509   5.071994   7.132212   6.299291   7.647934
    47  N    8.965950   7.158447   8.473925   7.602981   8.656324
    48  H    8.993808   6.993426   8.278246   7.605845   8.549709
    49  H    9.874863   8.117395   9.209911   8.250425   9.239517
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756319   0.000000
    28  H    2.983500   4.033229   0.000000
    29  H    3.749321   2.605645   4.225082   0.000000
    30  H    5.374895   4.858336   4.253485   2.563186   0.000000
    31  O    7.802905   8.225834   5.094903   6.732010   4.509693
    32  H    8.229440   8.783265   5.485142   7.431739   5.281126
    33  H    8.437122   8.691992   5.843946   6.953136   4.546023
    34  Cu   5.804196   6.283287   3.104927   5.075123   3.337614
    35  C    8.395528   9.795436   5.842960   9.854319   8.823398
    36  H    9.038845  10.487779   6.616229  10.611271   9.585326
    37  H    7.836172   9.323131   5.481097   9.638433   8.878029
    38  H    9.132484  10.474364   6.474629  10.410270   9.251814
    39  C    7.627706   8.878466   4.900334   8.662619   7.448877
    40  H    7.141714   8.302073   4.274657   7.983105   6.751165
    41  H    8.447952   9.594005   5.658567   9.133093   7.653402
    42  C    6.760422   8.067087   4.330749   8.042171   7.072971
    43  H    7.499998   8.843039   5.283683   8.889252   7.932149
    44  H    6.056984   7.500695   3.844121   7.801870   7.172007
    45  C    6.167898   7.244724   3.748157   6.909702   5.793583
    46  O    5.812879   6.693674   3.126332   6.041990   4.706744
    47  N    6.405526   7.398746   4.455764   7.077269   6.056666
    48  H    6.253050   7.037117   4.516100   6.509826   5.452003
    49  H    6.929763   8.026245   5.187976   7.911984   7.026836
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.978293   0.000000
    33  H    0.980447   1.620241   0.000000
    34  Cu   2.054865   2.677990   2.744670   0.000000
    35  C    5.849979   5.412747   6.755938   5.620422   0.000000
    36  H    6.520164   5.958317   7.416744   6.423403   1.097589
    37  H    6.396374   6.081722   7.330409   5.820920   1.098452
    38  H    6.002325   5.592733   6.836173   5.965790   1.095606
    39  C    4.414817   3.969083   5.349053   4.237932   1.541812
    40  H    3.881476   3.661110   4.810297   3.489013   2.171102
    41  H    4.071298   3.441137   4.929331   4.415219   2.173360
    42  C    4.739898   4.300563   5.704650   4.231278   2.558223
    43  H    5.484640   4.903761   6.413068   5.192000   2.826615
    44  H    5.426282   5.134623   6.404186   4.524045   2.750192
    45  C    3.831144   3.477618   4.754612   3.251200   3.928735
    46  O    2.829751   2.759611   3.755909   1.963296   4.393815
    47  N    4.543683   4.121780   5.353433   4.104837   4.982963
    48  H    4.471898   4.157866   5.167726   4.021816   5.911026
    49  H    5.447384   4.929429   6.255904   5.087345   5.055145
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774669   0.000000
    38  H    1.767888   1.772332   0.000000
    39  C    2.196890   2.195205   2.184247   0.000000
    40  H    3.093872   2.530851   2.512050   1.098385   0.000000
    41  H    2.540741   3.095459   2.505885   1.101180   1.773168
    42  C    2.827554   2.827595   3.511370   1.548058   2.170583
    43  H    2.653478   3.202813   3.825022   2.190000   3.085251
    44  H    3.100927   2.568528   3.764190   2.173084   2.534651
    45  C    4.277865   4.215965   4.745587   2.573823   2.763881
    46  O    4.986659   4.650485   5.016924   2.930253   2.628047
    47  N    5.108774   5.282260   5.865480   3.734050   4.080757
    48  H    6.093358   6.200454   6.748784   4.579467   4.779219
    49  H    4.970387   5.350279   6.008841   4.020716   4.581920
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.178862   0.000000
    43  H    2.521743   1.097653   0.000000
    44  H    3.081627   1.102242   1.760827   0.000000
    45  C    2.861772   1.520282   2.155949   2.118844   0.000000
    46  O    3.184218   2.441186   3.310104   2.879263   1.287904
    47  N    3.859988   2.467256   2.572403   2.980406   1.345397
    48  H    4.644225   3.406990   3.586951   3.857440   2.062236
    49  H    4.141054   2.638263   2.323440   3.101617   2.059789
                   46         47         48         49
    46  O    0.000000
    47  N    2.288934   0.000000
    48  H    2.539102   1.016347   0.000000
    49  H    3.207154   1.014859   1.740423   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.062060   -3.307728    1.827586
      2          6           0        4.012401   -3.145493    0.283391
      3          6           0        2.700740   -2.584750   -0.184595
      4          6           0        2.338277   -1.320833   -0.618881
      5          7           0        1.503424   -3.317895   -0.166609
      6          6           0        0.470268   -2.519382   -0.554696
      7          7           0        0.947650   -1.292558   -0.840566
      8          6           0       -4.112026   -2.286958    2.563082
      9          6           0       -4.556853   -1.084125    1.684629
     10          6           0       -3.595230   -0.813562    0.559771
     11          6           0       -2.365005   -0.173962    0.541006
     12          7           0       -3.772783   -1.287672   -0.748797
     13          6           0       -2.694348   -0.943318   -1.514135
     14          7           0       -1.818366   -0.260611   -0.749540
     15          1           0        3.916287   -2.346295    2.332507
     16          1           0        5.039847   -3.702248    2.125080
     17          1           0        3.299159   -4.007623    2.191622
     18          1           0        4.814342   -2.473612   -0.041342
     19          1           0        4.201738   -4.113915   -0.199679
     20          1           0        2.966222   -0.461604   -0.785498
     21          1           0        1.423418   -4.295603    0.094429
     22          1           0       -0.557385   -2.834846   -0.613983
     23          1           0       -4.056844   -3.214015    1.979705
     24          1           0       -3.131849   -2.102340    3.018552
     25          1           0       -4.834646   -2.443268    3.371054
     26          1           0       -4.636316   -0.187826    2.310472
     27          1           0       -5.561075   -1.270480    1.282204
     28          1           0       -1.861201    0.333778    1.347173
     29          1           0       -4.594307   -1.782098   -1.082748
     30          1           0       -2.595327   -1.166921   -2.564488
     31          8           0        1.344021    1.028237   -2.551842
     32          1           0        1.666640    1.951518   -2.528911
     33          1           0        1.497696    0.613479   -3.426848
     34         29           0       -0.006060    0.386159   -1.142059
     35          6           0        2.877938    3.551925    2.497945
     36          1           0        3.001682    4.635626    2.620338
     37          1           0        2.361512    3.169700    3.388903
     38          1           0        3.879214    3.107734    2.475721
     39          6           0        2.102526    3.211828    1.209436
     40          1           0        2.014601    2.121342    1.111667
     41          1           0        2.663662    3.577411    0.335324
     42          6           0        0.685101    3.834233    1.210982
     43          1           0        0.744559    4.929329    1.256491
     44          1           0        0.153790    3.514403    2.122221
     45          6           0       -0.177231    3.413198    0.031842
     46          8           0       -0.109424    2.214091   -0.433178
     47          7           0       -1.035106    4.306625   -0.493449
     48          1           0       -1.685119    4.039709   -1.227751
     49          1           0       -1.096757    5.249764   -0.123816
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1966887      0.1854340      0.1254621
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2127.4462622219 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12794 LenP2D=   49683.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.71D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 EnCoef did     1 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1169.58030099     A.U. after   26 cycles
            NFock= 26  Conv=0.58D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.43529 -19.38295 -14.62956 -14.62423 -14.60759
 Alpha  occ. eigenvalues --  -14.60418 -14.60359 -10.57051 -10.50671 -10.50310
 Alpha  occ. eigenvalues --  -10.46965 -10.46420 -10.44847 -10.44442 -10.41507
 Alpha  occ. eigenvalues --  -10.39881 -10.39292 -10.38724 -10.36115 -10.35623
 Alpha  occ. eigenvalues --  -10.34824  -4.69162  -3.21844  -3.21212  -3.16050
 Alpha  occ. eigenvalues --   -1.30229  -1.29591  -1.27312  -1.26890  -1.16248
 Alpha  occ. eigenvalues --   -1.13309  -1.12789  -1.01781  -1.01356  -1.00281
 Alpha  occ. eigenvalues --   -0.94752  -0.94318  -0.91652  -0.87100  -0.86763
 Alpha  occ. eigenvalues --   -0.84920  -0.84711  -0.84161  -0.83013  -0.82688
 Alpha  occ. eigenvalues --   -0.82535  -0.79974  -0.77524  -0.77274  -0.76823
 Alpha  occ. eigenvalues --   -0.76150  -0.73935  -0.70979  -0.70325  -0.69117
 Alpha  occ. eigenvalues --   -0.68894  -0.68760  -0.68423  -0.67939  -0.67142
 Alpha  occ. eigenvalues --   -0.66758  -0.66557  -0.65633  -0.64715  -0.64348
 Alpha  occ. eigenvalues --   -0.63941  -0.63149  -0.62975  -0.62420  -0.61705
 Alpha  occ. eigenvalues --   -0.60558  -0.59781  -0.59317  -0.57985  -0.57774
 Alpha  occ. eigenvalues --   -0.57284  -0.55720  -0.55029  -0.54800  -0.54494
 Alpha  occ. eigenvalues --   -0.54093  -0.53884  -0.53520  -0.53331  -0.52965
 Alpha  occ. eigenvalues --   -0.52782  -0.52481  -0.51774  -0.46797  -0.46281
 Alpha virt. eigenvalues --   -0.24841  -0.23872  -0.23587  -0.23246  -0.19523
 Alpha virt. eigenvalues --   -0.19152  -0.19075  -0.18521  -0.17988  -0.13276
 Alpha virt. eigenvalues --   -0.12594  -0.12078  -0.11093  -0.10288  -0.09669
 Alpha virt. eigenvalues --   -0.09393  -0.09362  -0.08064  -0.07645  -0.07068
 Alpha virt. eigenvalues --   -0.05616  -0.05272  -0.04996  -0.04680  -0.04070
 Alpha virt. eigenvalues --   -0.03878  -0.03777  -0.02635  -0.02065  -0.01717
 Alpha virt. eigenvalues --   -0.01096  -0.00669  -0.00361  -0.00249   0.00388
 Alpha virt. eigenvalues --    0.00866   0.01114   0.01690   0.01966   0.02380
 Alpha virt. eigenvalues --    0.02558   0.03088   0.03481   0.04114   0.04365
 Alpha virt. eigenvalues --    0.04640   0.04903   0.05152   0.05784   0.06156
 Alpha virt. eigenvalues --    0.06623   0.07438   0.08445   0.09089   0.09580
 Alpha virt. eigenvalues --    0.09960   0.10546   0.10844   0.11436   0.12044
 Alpha virt. eigenvalues --    0.12439   0.12685   0.13109   0.13602   0.14029
 Alpha virt. eigenvalues --    0.14258   0.15305   0.15760   0.16259   0.16408
 Alpha virt. eigenvalues --    0.17518   0.18037   0.18620   0.18920   0.19364
 Alpha virt. eigenvalues --    0.19614   0.20651   0.21585   0.22392   0.22716
 Alpha virt. eigenvalues --    0.23532   0.23912   0.24660   0.25145   0.25563
 Alpha virt. eigenvalues --    0.26568   0.26754   0.27823   0.28172   0.28400
 Alpha virt. eigenvalues --    0.29082   0.29801   0.30176   0.30685   0.32009
 Alpha virt. eigenvalues --    0.32311   0.32661   0.34081   0.35622   0.37343
 Alpha virt. eigenvalues --    0.37438   0.40332   0.41602   0.42638   0.44918
 Alpha virt. eigenvalues --    0.45789   0.48055   0.49876   0.52299   0.54259
 Alpha virt. eigenvalues --    0.54485   0.56834   0.57355   0.58093   0.60157
 Alpha virt. eigenvalues --    0.61590   0.63292   0.64310   0.65591   0.67330
 Alpha virt. eigenvalues --    0.68046   0.69435   0.70892   0.72466   0.74662
 Alpha virt. eigenvalues --    0.75905   0.76903   0.77453   0.80147   0.81354
 Alpha virt. eigenvalues --    0.83999   0.84481   0.85307   0.86711   0.87774
 Alpha virt. eigenvalues --    0.88271   0.89472   0.91147   0.91448   0.91912
 Alpha virt. eigenvalues --    0.92902   0.93040   0.93490   0.94392   0.94700
 Alpha virt. eigenvalues --    0.95613   0.95795   0.96257   0.96763   0.97417
 Alpha virt. eigenvalues --    0.98094   0.98531   0.99336   0.99523   0.99885
 Alpha virt. eigenvalues --    1.01397   1.03427   1.07109   1.09253   1.10346
 Alpha virt. eigenvalues --    1.14378   1.17294   1.22905   1.25678   1.29182
 Alpha virt. eigenvalues --    1.30546   1.32292   1.35950   1.37833   1.38575
 Alpha virt. eigenvalues --    1.48306   1.51507   1.53903   1.75916   7.86438
  Beta  occ. eigenvalues --  -19.43434 -19.38141 -14.62943 -14.62416 -14.60456
  Beta  occ. eigenvalues --  -14.60360 -14.60063 -10.57043 -10.50665 -10.50321
  Beta  occ. eigenvalues --  -10.46954 -10.46403 -10.44852 -10.44432 -10.41496
  Beta  occ. eigenvalues --  -10.39880 -10.39289 -10.38724 -10.36115 -10.35622
  Beta  occ. eigenvalues --  -10.34823  -4.64618  -3.15096  -3.15057  -3.14612
  Beta  occ. eigenvalues --   -1.30068  -1.29360  -1.27154  -1.26719  -1.16190
  Beta  occ. eigenvalues --   -1.13018  -1.12452  -1.01747  -1.01310  -1.00245
  Beta  occ. eigenvalues --   -0.94710  -0.94261  -0.91616  -0.86851  -0.86462
  Beta  occ. eigenvalues --   -0.84807  -0.84619  -0.83992  -0.82919  -0.82670
  Beta  occ. eigenvalues --   -0.82510  -0.79886  -0.77411  -0.77183  -0.76693
  Beta  occ. eigenvalues --   -0.75575  -0.71712  -0.70119  -0.69735  -0.68960
  Beta  occ. eigenvalues --   -0.68621  -0.68233  -0.68041  -0.67054  -0.66660
  Beta  occ. eigenvalues --   -0.65984  -0.64943  -0.64658  -0.64112  -0.63770
  Beta  occ. eigenvalues --   -0.63319  -0.62268  -0.62034  -0.61015  -0.60311
  Beta  occ. eigenvalues --   -0.60207  -0.58631  -0.58387  -0.57880  -0.57396
  Beta  occ. eigenvalues --   -0.56878  -0.55000  -0.54926  -0.54520  -0.54222
  Beta  occ. eigenvalues --   -0.53807  -0.53659  -0.53273  -0.52994  -0.52666
  Beta  occ. eigenvalues --   -0.52508  -0.51787  -0.46799  -0.46277
  Beta virt. eigenvalues --   -0.38649  -0.24794  -0.23739  -0.23466  -0.23088
  Beta virt. eigenvalues --   -0.19467  -0.19099  -0.18990  -0.18461  -0.17894
  Beta virt. eigenvalues --   -0.13113  -0.12548  -0.12013  -0.11074  -0.10260
  Beta virt. eigenvalues --   -0.09583  -0.09357  -0.09299  -0.08007  -0.07594
  Beta virt. eigenvalues --   -0.07010  -0.05550  -0.05245  -0.04973  -0.04621
  Beta virt. eigenvalues --   -0.04033  -0.03857  -0.03741  -0.02593  -0.02021
  Beta virt. eigenvalues --   -0.01668  -0.01050  -0.00633  -0.00336  -0.00186
  Beta virt. eigenvalues --    0.00407   0.00894   0.01235   0.01704   0.02019
  Beta virt. eigenvalues --    0.02394   0.02576   0.03115   0.03555   0.04128
  Beta virt. eigenvalues --    0.04403   0.04691   0.04920   0.05167   0.05809
  Beta virt. eigenvalues --    0.06186   0.06663   0.07477   0.08458   0.09146
  Beta virt. eigenvalues --    0.09595   0.09971   0.10584   0.10862   0.11489
  Beta virt. eigenvalues --    0.12086   0.12461   0.12703   0.13128   0.13624
  Beta virt. eigenvalues --    0.14063   0.14273   0.15327   0.15779   0.16280
  Beta virt. eigenvalues --    0.16436   0.17540   0.18063   0.18684   0.18958
  Beta virt. eigenvalues --    0.19435   0.19687   0.20695   0.21656   0.22485
  Beta virt. eigenvalues --    0.22752   0.23550   0.24084   0.24683   0.25245
  Beta virt. eigenvalues --    0.25622   0.26608   0.26867   0.27877   0.28278
  Beta virt. eigenvalues --    0.28458   0.29157   0.29856   0.30202   0.30719
  Beta virt. eigenvalues --    0.32073   0.32364   0.32745   0.34141   0.35709
  Beta virt. eigenvalues --    0.37393   0.37501   0.40435   0.41632   0.42681
  Beta virt. eigenvalues --    0.44986   0.45899   0.48127   0.50070   0.52439
  Beta virt. eigenvalues --    0.54331   0.54556   0.57006   0.57478   0.58213
  Beta virt. eigenvalues --    0.60488   0.61636   0.63349   0.64378   0.65669
  Beta virt. eigenvalues --    0.67419   0.68132   0.69618   0.71115   0.72628
  Beta virt. eigenvalues --    0.74776   0.76003   0.76963   0.77660   0.80235
  Beta virt. eigenvalues --    0.81609   0.84106   0.84567   0.85369   0.86984
  Beta virt. eigenvalues --    0.87946   0.88331   0.89566   0.91193   0.91555
  Beta virt. eigenvalues --    0.91966   0.92927   0.93077   0.93523   0.94576
  Beta virt. eigenvalues --    0.94714   0.95649   0.95987   0.96702   0.97010
  Beta virt. eigenvalues --    0.97539   0.98125   0.98570   0.99404   0.99592
  Beta virt. eigenvalues --    0.99946   1.02249   1.03474   1.07159   1.09280
  Beta virt. eigenvalues --    1.10503   1.14734   1.17311   1.22984   1.25756
  Beta virt. eigenvalues --    1.29194   1.30567   1.32366   1.36040   1.37921
  Beta virt. eigenvalues --    1.38765   1.48435   1.51675   1.54036   1.76078
  Beta virt. eigenvalues --    7.86414
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.310546   0.328165  -0.078291  -0.010662  -0.002214   0.000877
     2  C    0.328165   5.252450   0.324057  -0.046978  -0.038174   0.002836
     3  C   -0.078291   0.324057   4.752355   0.500524   0.365748  -0.085437
     4  C   -0.010662  -0.046978   0.500524   5.390706  -0.047652  -0.203187
     5  N   -0.002214  -0.038174   0.365748  -0.047652   6.482301   0.435905
     6  C    0.000877   0.002836  -0.085437  -0.203187   0.435905   5.146928
     7  N   -0.000411   0.001207  -0.096260   0.357484  -0.093253   0.465691
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000052
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000001
    10  C    0.000000   0.000000  -0.000015   0.000056  -0.000029  -0.000994
    11  C    0.000000   0.000001  -0.000071   0.000293  -0.000141   0.000238
    12  N    0.000000   0.000000   0.000000   0.000003   0.000002  -0.000838
    13  C    0.000000   0.000000  -0.000018   0.000002   0.000133   0.001999
    14  N    0.000000   0.000000  -0.000021   0.001078   0.000082  -0.003194
    15  H    0.375808  -0.037490  -0.001944   0.002227  -0.000319  -0.000036
    16  H    0.373990  -0.027409   0.005596  -0.000071   0.000069  -0.000004
    17  H    0.374041  -0.034956  -0.004485   0.000326   0.002432   0.000108
    18  H   -0.034872   0.377779  -0.030335   0.000086   0.002889   0.000086
    19  H   -0.039053   0.359203  -0.015804   0.003129  -0.005732   0.000481
    20  H    0.000371  -0.001880  -0.010134   0.334134   0.001796   0.005350
    21  H    0.000490  -0.004381  -0.012896   0.007944   0.300812  -0.028936
    22  H   -0.000006  -0.000382  -0.004235   0.006489  -0.019904   0.324692
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000004
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    28  H    0.000000   0.000000  -0.000006  -0.000004  -0.000001  -0.000108
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000039
    30  H    0.000000   0.000000   0.000003  -0.000008   0.000001  -0.000008
    31  O    0.000000   0.000005  -0.000583  -0.006880   0.000021   0.000690
    32  H    0.000000   0.000000   0.000017   0.000141   0.000000  -0.000020
    33  H    0.000000  -0.000001   0.000023   0.000412  -0.000002  -0.000031
    34  Cu   0.000011  -0.002160  -0.000286  -0.011678   0.000281  -0.017423
    35  C    0.000000   0.000000   0.000001  -0.000009   0.000000   0.000001
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    39  C    0.000000   0.000001  -0.000012   0.000135   0.000000  -0.000007
    40  H    0.000000  -0.000001  -0.000002   0.000603   0.000000  -0.000015
    41  H    0.000000   0.000000  -0.000001  -0.000070   0.000000  -0.000001
    42  C    0.000000   0.000000   0.000002   0.000013   0.000000   0.000004
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    45  C    0.000000   0.000000   0.000001   0.000015   0.000001  -0.000013
    46  O    0.000000   0.000000  -0.000044  -0.000841   0.000000   0.000248
    47  N    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
               7          8          9         10         11         12
     1  C   -0.000411   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.001207   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C   -0.096260   0.000000   0.000000  -0.000015  -0.000071   0.000000
     4  C    0.357484   0.000000   0.000001   0.000056   0.000293   0.000003
     5  N   -0.093253   0.000000   0.000000  -0.000029  -0.000141   0.000002
     6  C    0.465691   0.000052  -0.000001  -0.000994   0.000238  -0.000838
     7  N    6.557034   0.000003   0.000004   0.000175  -0.000433   0.000060
     8  C    0.000003   5.314407   0.325178  -0.074373  -0.009216  -0.003956
     9  C    0.000004   0.325178   5.265616   0.313908  -0.063499  -0.031142
    10  C    0.000175  -0.074373   0.313908   4.759571   0.508028   0.372598
    11  C   -0.000433  -0.009216  -0.063499   0.508028   5.378171  -0.048454
    12  N    0.000060  -0.003956  -0.031142   0.372598  -0.048454   6.468107
    13  C   -0.000639  -0.000106   0.004430  -0.086463  -0.208532   0.435551
    14  N   -0.027275  -0.000256   0.002129  -0.089970   0.357890  -0.093903
    15  H   -0.000058   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000192   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000170   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.013747   0.000000   0.000000   0.000000   0.000002   0.000000
    21  H    0.004629   0.000000   0.000000  -0.000001  -0.000001   0.000000
    22  H   -0.011144  -0.000010   0.000006   0.000285   0.000391   0.000163
    23  H    0.000000   0.376017  -0.037578  -0.000883   0.000478   0.000964
    24  H    0.000000   0.376205  -0.035268  -0.005906   0.004282   0.000021
    25  H    0.000000   0.372702  -0.027372   0.006133  -0.000054   0.000012
    26  H    0.000000  -0.035869   0.376072  -0.026621  -0.001288   0.001613
    27  H    0.000000  -0.038545   0.361466  -0.016554   0.004302  -0.004418
    28  H   -0.000023  -0.000063  -0.001194  -0.012663   0.336504   0.001845
    29  H   -0.000001   0.000125  -0.005214  -0.011302   0.008675   0.298881
    30  H   -0.000043  -0.000002  -0.000373  -0.003780   0.006426  -0.017854
    31  O   -0.010043   0.000000   0.000000  -0.000011   0.000487   0.000000
    32  H    0.000452   0.000000   0.000000   0.000000  -0.000015   0.000000
    33  H    0.000214   0.000000   0.000000   0.000000  -0.000010   0.000000
    34  Cu   0.181156   0.000240  -0.002943  -0.003814  -0.016593   0.001701
    35  C    0.000004   0.000000   0.000000   0.000000   0.000004   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C   -0.000100   0.000000   0.000000  -0.000002  -0.000095   0.000000
    40  H   -0.000060   0.000000   0.000000  -0.000001  -0.000072   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000037   0.000000   0.000000  -0.000003  -0.000186   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    45  C   -0.000061   0.000000  -0.000004   0.000019   0.001234  -0.000010
    46  O   -0.004317   0.000000   0.000001  -0.000181  -0.001951   0.000012
    47  N   -0.000003   0.000000   0.000000  -0.000008  -0.000125   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.375808   0.373990   0.374041  -0.034872
     2  C    0.000000   0.000000  -0.037490  -0.027409  -0.034956   0.377779
     3  C   -0.000018  -0.000021  -0.001944   0.005596  -0.004485  -0.030335
     4  C    0.000002   0.001078   0.002227  -0.000071   0.000326   0.000086
     5  N    0.000133   0.000082  -0.000319   0.000069   0.002432   0.002889
     6  C    0.001999  -0.003194  -0.000036  -0.000004   0.000108   0.000086
     7  N   -0.000639  -0.027275  -0.000058   0.000000   0.000005   0.000192
     8  C   -0.000106  -0.000256   0.000000   0.000000   0.000000   0.000000
     9  C    0.004430   0.002129   0.000000   0.000000   0.000000   0.000000
    10  C   -0.086463  -0.089970   0.000000   0.000000   0.000000   0.000000
    11  C   -0.208532   0.357890   0.000000   0.000000   0.000000   0.000000
    12  N    0.435551  -0.093903   0.000000   0.000000   0.000000   0.000000
    13  C    5.189654   0.454342   0.000000   0.000000   0.000000   0.000000
    14  N    0.454342   6.571844   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.488578  -0.017719  -0.022280  -0.003051
    16  H    0.000000   0.000000  -0.017719   0.435175  -0.018061  -0.002082
    17  H    0.000000   0.000000  -0.022280  -0.018061   0.506174   0.002853
    18  H    0.000000   0.000000  -0.003051  -0.002082   0.002853   0.472538
    19  H    0.000000   0.000000   0.003065  -0.002259  -0.003060  -0.023295
    20  H    0.000000  -0.000004   0.000020   0.000000   0.000000   0.000664
    21  H    0.000005   0.000004   0.000021  -0.000029   0.000527   0.000059
    22  H    0.001927  -0.000269   0.000000   0.000000   0.000002   0.000001
    23  H   -0.000022  -0.000006   0.000000   0.000000   0.000000   0.000000
    24  H    0.000063  -0.000054   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    26  H    0.000133   0.000151   0.000000   0.000000   0.000000   0.000000
    27  H    0.000665  -0.000175   0.000000   0.000000   0.000000   0.000000
    28  H    0.005729  -0.015450   0.000000   0.000000   0.000000   0.000000
    29  H   -0.028637   0.004531   0.000000   0.000000   0.000000   0.000000
    30  H    0.324386  -0.011568   0.000000   0.000000   0.000000   0.000000
    31  O   -0.000376  -0.002355   0.000000   0.000000   0.000000   0.000000
    32  H    0.000004   0.000068   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.018850   0.184875   0.000880  -0.000052   0.000175   0.000469
    35  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C   -0.000001   0.000024   0.000000   0.000000   0.000000   0.000000
    40  H   -0.000001   0.000003   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C   -0.000001  -0.000022   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C   -0.000051   0.000649   0.000000   0.000000   0.000000   0.000000
    46  O    0.000108  -0.006168   0.000000   0.000000   0.000000   0.000000
    47  N    0.000015  -0.000020   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000005   0.000016   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C   -0.039053   0.000371   0.000490  -0.000006   0.000000   0.000000
     2  C    0.359203  -0.001880  -0.004381  -0.000382   0.000000   0.000000
     3  C   -0.015804  -0.010134  -0.012896  -0.004235   0.000000   0.000000
     4  C    0.003129   0.334134   0.007944   0.006489   0.000000   0.000000
     5  N   -0.005732   0.001796   0.300812  -0.019904   0.000000   0.000000
     6  C    0.000481   0.005350  -0.028936   0.324692   0.000009  -0.000004
     7  N   -0.000170  -0.013747   0.004629  -0.011144   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000  -0.000010   0.376017   0.376205
     9  C    0.000000   0.000000   0.000000   0.000006  -0.037578  -0.035268
    10  C    0.000000   0.000000  -0.000001   0.000285  -0.000883  -0.005906
    11  C    0.000000   0.000002  -0.000001   0.000391   0.000478   0.004282
    12  N    0.000000   0.000000   0.000000   0.000163   0.000964   0.000021
    13  C    0.000000   0.000000   0.000005   0.001927  -0.000022   0.000063
    14  N    0.000000  -0.000004   0.000004  -0.000269  -0.000006  -0.000054
    15  H    0.003065   0.000020   0.000021   0.000000   0.000000   0.000000
    16  H   -0.002259   0.000000  -0.000029   0.000000   0.000000   0.000000
    17  H   -0.003060   0.000000   0.000527   0.000002   0.000000   0.000000
    18  H   -0.023295   0.000664   0.000059   0.000001   0.000000   0.000000
    19  H    0.489725   0.000071   0.000635  -0.000001   0.000000   0.000000
    20  H    0.000071   0.391987  -0.000057  -0.000055   0.000000   0.000000
    21  H    0.000635  -0.000057   0.358134   0.000808   0.000000   0.000000
    22  H   -0.000001  -0.000055   0.000808   0.414451  -0.000001  -0.000001
    23  H    0.000000   0.000000   0.000000  -0.000001   0.494391  -0.021857
    24  H    0.000000   0.000000   0.000000  -0.000001  -0.021857   0.493232
    25  H    0.000000   0.000000   0.000000   0.000000  -0.017804  -0.017844
    26  H    0.000000   0.000000   0.000000   0.000000   0.002849  -0.003004
    27  H    0.000000   0.000000   0.000000   0.000000  -0.002970   0.002933
    28  H    0.000000   0.000000   0.000000   0.000022   0.000017  -0.000168
    29  H    0.000000   0.000000   0.000000  -0.000020  -0.000050   0.000009
    30  H    0.000000   0.000000   0.000000  -0.000070   0.000001   0.000000
    31  O    0.000000   0.003084   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000  -0.000088   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000  -0.000111   0.000000  -0.000001   0.000000   0.000000
    34  Cu   0.000605   0.003338   0.001221   0.004266   0.000496   0.000736
    35  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000  -0.000042   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000  -0.000178   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000008   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000003   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000  -0.000014   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000028   0.000000  -0.000001   0.000000   0.000000
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000006   0.000000   0.000003
     4  C    0.000000   0.000000   0.000000  -0.000004   0.000000  -0.000008
     5  N    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000001
     6  C    0.000000   0.000000  -0.000001  -0.000108   0.000039  -0.000008
     7  N    0.000000   0.000000   0.000000  -0.000023  -0.000001  -0.000043
     8  C    0.372702  -0.035869  -0.038545  -0.000063   0.000125  -0.000002
     9  C   -0.027372   0.376072   0.361466  -0.001194  -0.005214  -0.000373
    10  C    0.006133  -0.026621  -0.016554  -0.012663  -0.011302  -0.003780
    11  C   -0.000054  -0.001288   0.004302   0.336504   0.008675   0.006426
    12  N    0.000012   0.001613  -0.004418   0.001845   0.298881  -0.017854
    13  C   -0.000003   0.000133   0.000665   0.005729  -0.028637   0.324386
    14  N   -0.000001   0.000151  -0.000175  -0.015450   0.004531  -0.011568
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000022  -0.000020  -0.000070
    23  H   -0.017804   0.002849  -0.002970   0.000017  -0.000050   0.000001
    24  H   -0.017844  -0.003004   0.002933  -0.000168   0.000009   0.000000
    25  H    0.436268  -0.002307  -0.001988   0.000003  -0.000009   0.000000
    26  H   -0.002307   0.470670  -0.023774   0.000608   0.000037   0.000001
    27  H   -0.001988  -0.023774   0.494202   0.000035   0.001664  -0.000001
    28  H    0.000003   0.000608   0.000035   0.396366  -0.000057  -0.000049
    29  H   -0.000009   0.000037   0.001664  -0.000057   0.356955   0.000680
    30  H    0.000000   0.000001  -0.000001  -0.000049   0.000680   0.402384
    31  O    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000027
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.000073   0.000844   0.000376   0.004621   0.000635   0.005792
    35  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000000   0.000000   0.000010   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000006   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000   0.000011   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000021   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000   0.000172   0.000000  -0.000002
    46  O    0.000000   0.000000   0.000000   0.001030   0.000000   0.000010
    47  N    0.000000   0.000000   0.000000  -0.000038   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000011   0.000000   0.000000
     2  C    0.000005   0.000000  -0.000001  -0.002160   0.000000   0.000000
     3  C   -0.000583   0.000017   0.000023  -0.000286   0.000001   0.000000
     4  C   -0.006880   0.000141   0.000412  -0.011678  -0.000009   0.000000
     5  N    0.000021   0.000000  -0.000002   0.000281   0.000000   0.000000
     6  C    0.000690  -0.000020  -0.000031  -0.017423   0.000001   0.000000
     7  N   -0.010043   0.000452   0.000214   0.181156   0.000004   0.000000
     8  C    0.000000   0.000000   0.000000   0.000240   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.002943   0.000000   0.000000
    10  C   -0.000011   0.000000   0.000000  -0.003814   0.000000   0.000000
    11  C    0.000487  -0.000015  -0.000010  -0.016593   0.000004   0.000000
    12  N    0.000000   0.000000   0.000000   0.001701   0.000000   0.000000
    13  C   -0.000376   0.000004  -0.000001  -0.018850   0.000000   0.000000
    14  N   -0.002355   0.000068   0.000001   0.184875   0.000000   0.000000
    15  H    0.000000   0.000000   0.000000   0.000880   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000  -0.000052   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000175   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000469   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000605   0.000000   0.000000
    20  H    0.003084  -0.000088  -0.000111   0.003338   0.000001   0.000000
    21  H    0.000000   0.000000   0.000000   0.001221   0.000000   0.000000
    22  H    0.000000   0.000000  -0.000001   0.004266   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000496   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000736   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000  -0.000073   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000844   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000376   0.000000   0.000000
    28  H   -0.000001   0.000000   0.000000   0.004621  -0.000001   0.000000
    29  H    0.000000   0.000000   0.000000   0.000635   0.000000   0.000000
    30  H    0.000027   0.000000   0.000000   0.005792   0.000000   0.000000
    31  O    8.115595   0.263123   0.266579   0.109631   0.000003   0.000000
    32  H    0.263123   0.307846  -0.019854  -0.008780   0.000005   0.000000
    33  H    0.266579  -0.019854   0.300338  -0.005838   0.000000   0.000000
    34  Cu   0.109631  -0.008780  -0.005838  17.670188  -0.001929   0.000271
    35  C    0.000003   0.000005   0.000000  -0.001929   5.293065   0.378070
    36  H    0.000000   0.000000   0.000000   0.000271   0.378070   0.479474
    37  H    0.000000   0.000000   0.000000   0.001062   0.377781  -0.021332
    38  H    0.000000   0.000000   0.000000   0.000184   0.366928  -0.018686
    39  C    0.000165   0.000138   0.000000   0.006262   0.321465  -0.034464
    40  H   -0.000094  -0.000066  -0.000001   0.008569  -0.037844   0.003263
    41  H   -0.000037   0.000053   0.000000   0.004858  -0.037930  -0.003146
    42  C   -0.000018  -0.000070  -0.000001  -0.001063  -0.047858  -0.004006
    43  H    0.000000  -0.000002   0.000000   0.000633   0.001357   0.002318
    44  H    0.000000   0.000000   0.000000   0.002935  -0.001722  -0.000316
    45  C   -0.000658   0.000996   0.000037  -0.025573   0.002229   0.000154
    46  O   -0.009608   0.002585   0.000347   0.127027   0.000478   0.000000
    47  N    0.000019  -0.000151  -0.000003   0.005077  -0.000085   0.000003
    48  H   -0.000017   0.000000   0.000000   0.001134   0.000005   0.000000
    49  H    0.000000  -0.000001   0.000000   0.000335  -0.000026   0.000001
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000001  -0.000001   0.000000   0.000000
     3  C    0.000000   0.000000  -0.000012  -0.000002  -0.000001   0.000002
     4  C   -0.000002  -0.000002   0.000135   0.000603  -0.000070   0.000013
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000  -0.000007  -0.000015  -0.000001   0.000004
     7  N    0.000000   0.000000  -0.000100  -0.000060   0.000000   0.000037
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000002  -0.000001   0.000000  -0.000003
    11  C    0.000000   0.000000  -0.000095  -0.000072   0.000000  -0.000186
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000  -0.000001  -0.000001   0.000000  -0.000001
    14  N    0.000000   0.000000   0.000024   0.000003   0.000000  -0.000022
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000  -0.000042  -0.000178   0.000008   0.000003
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000010   0.000006   0.000000   0.000011
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000000   0.000165  -0.000094  -0.000037  -0.000018
    32  H    0.000000   0.000000   0.000138  -0.000066   0.000053  -0.000070
    33  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    34  Cu   0.001062   0.000184   0.006262   0.008569   0.004858  -0.001063
    35  C    0.377781   0.366928   0.321465  -0.037844  -0.037930  -0.047858
    36  H   -0.021332  -0.018686  -0.034464   0.003263  -0.003146  -0.004006
    37  H    0.499380  -0.019384  -0.038661  -0.003954   0.003349  -0.004771
    38  H   -0.019384   0.469639  -0.024872  -0.002068  -0.001693   0.003520
    39  C   -0.038661  -0.024872   5.123224   0.377576   0.383479   0.293211
    40  H   -0.003954  -0.002068   0.377576   0.536044  -0.031473  -0.041595
    41  H    0.003349  -0.001693   0.383479  -0.031473   0.525492  -0.040000
    42  C   -0.004771   0.003520   0.293211  -0.041595  -0.040000   5.347687
    43  H   -0.000183   0.000014  -0.035172   0.003084  -0.003440   0.367055
    44  H    0.003729   0.000101  -0.032418  -0.003465   0.003243   0.362419
    45  C    0.000160  -0.000077  -0.037256  -0.003936  -0.001147   0.289754
    46  O    0.000002   0.000002   0.003073   0.002685  -0.000724  -0.067072
    47  N   -0.000003   0.000001  -0.001047   0.000270   0.000113  -0.045251
    48  H    0.000000   0.000000  -0.000171   0.000009  -0.000011   0.002956
    49  H    0.000000   0.000000   0.000077   0.000005   0.000001   0.006126
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000001  -0.000044   0.000000   0.000000
     4  C    0.000000  -0.000003   0.000015  -0.000841  -0.000002   0.000000
     5  N    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000  -0.000013   0.000248   0.000000   0.000000
     7  N    0.000000   0.000000  -0.000061  -0.004317  -0.000003   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000  -0.000004   0.000001   0.000000   0.000000
    10  C    0.000000   0.000000   0.000019  -0.000181  -0.000008  -0.000001
    11  C    0.000001  -0.000005   0.001234  -0.001951  -0.000125   0.000000
    12  N    0.000000   0.000000  -0.000010   0.000012   0.000000   0.000000
    13  C    0.000000  -0.000001  -0.000051   0.000108   0.000015  -0.000005
    14  N    0.000000   0.000000   0.000649  -0.006168  -0.000020   0.000016
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000  -0.000014   0.000028   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000021   0.000172   0.001030  -0.000038   0.000001
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000  -0.000002   0.000010   0.000000   0.000000
    31  O    0.000000   0.000000  -0.000658  -0.009608   0.000019  -0.000017
    32  H   -0.000002   0.000000   0.000996   0.002585  -0.000151   0.000000
    33  H    0.000000   0.000000   0.000037   0.000347  -0.000003   0.000000
    34  Cu   0.000633   0.002935  -0.025573   0.127027   0.005077   0.001134
    35  C    0.001357  -0.001722   0.002229   0.000478  -0.000085   0.000005
    36  H    0.002318  -0.000316   0.000154   0.000000   0.000003   0.000000
    37  H   -0.000183   0.003729   0.000160   0.000002  -0.000003   0.000000
    38  H    0.000014   0.000101  -0.000077   0.000002   0.000001   0.000000
    39  C   -0.035172  -0.032418  -0.037256   0.003073  -0.001047  -0.000171
    40  H    0.003084  -0.003465  -0.003936   0.002685   0.000270   0.000009
    41  H   -0.003440   0.003243  -0.001147  -0.000724   0.000113  -0.000011
    42  C    0.367055   0.362419   0.289754  -0.067072  -0.045251   0.002956
    43  H    0.477801  -0.020427  -0.039153   0.002208   0.005720   0.000285
    44  H   -0.020427   0.465535  -0.025577  -0.001573  -0.004082  -0.000181
    45  C   -0.039153  -0.025577   4.666337   0.469573   0.342430  -0.020932
    46  O    0.002208  -0.001573   0.469573   8.042914  -0.076443   0.000327
    47  N    0.005720  -0.004082   0.342430  -0.076443   6.728384   0.308483
    48  H    0.000285  -0.000181  -0.020932   0.000327   0.308483   0.353419
    49  H    0.001252   0.000286  -0.025264   0.002285   0.316423  -0.015383
              49
     1  C    0.000000
     2  C    0.000000
     3  C    0.000000
     4  C    0.000000
     5  N    0.000000
     6  C    0.000000
     7  N    0.000000
     8  C    0.000000
     9  C    0.000000
    10  C    0.000000
    11  C    0.000004
    12  N    0.000000
    13  C    0.000000
    14  N    0.000000
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H   -0.000001
    29  H    0.000000
    30  H    0.000000
    31  O    0.000000
    32  H   -0.000001
    33  H    0.000000
    34  Cu   0.000335
    35  C   -0.000026
    36  H    0.000001
    37  H    0.000000
    38  H    0.000000
    39  C    0.000077
    40  H    0.000005
    41  H    0.000001
    42  C    0.006126
    43  H    0.001252
    44  H    0.000286
    45  C   -0.025264
    46  O    0.002285
    47  N    0.316423
    48  H   -0.015383
    49  H    0.336512
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000505  -0.000001  -0.000144  -0.000014   0.000005   0.000010
     2  C   -0.000001   0.001169  -0.000280  -0.000151   0.000147  -0.000020
     3  C   -0.000144  -0.000280   0.012718   0.000909  -0.000228   0.000186
     4  C   -0.000014  -0.000151   0.000909   0.000977   0.000334   0.001661
     5  N    0.000005   0.000147  -0.000228   0.000334   0.001530   0.003514
     6  C    0.000010  -0.000020   0.000186   0.001661   0.003514  -0.016636
     7  N   -0.000054   0.000200  -0.004564  -0.007587  -0.002343  -0.001946
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    10  C    0.000000   0.000000  -0.000001   0.000000  -0.000001   0.000018
    11  C    0.000000   0.000000  -0.000001   0.000003  -0.000002  -0.000038
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    13  C    0.000000   0.000000   0.000000  -0.000004  -0.000002  -0.000028
    14  N    0.000000   0.000000  -0.000073   0.000142  -0.000034   0.000450
    15  H    0.000013  -0.000007   0.000011  -0.000002  -0.000003   0.000002
    16  H    0.000077  -0.000039   0.000012   0.000001   0.000000   0.000000
    17  H   -0.000025   0.000005   0.000012  -0.000001   0.000003   0.000000
    18  H   -0.000047   0.000093  -0.000066   0.000008   0.000010  -0.000002
    19  H    0.000099   0.000002  -0.000145   0.000015  -0.000019   0.000005
    20  H   -0.000004   0.000019  -0.000422   0.000987   0.000008  -0.000052
    21  H   -0.000060   0.000051  -0.000020  -0.000119  -0.000950  -0.000112
    22  H   -0.000001   0.000002  -0.000074  -0.000082  -0.000488   0.000350
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000009
    31  O    0.000000   0.000000  -0.000099   0.001079   0.000001  -0.000069
    32  H    0.000000   0.000000   0.000003  -0.000039   0.000000   0.000002
    33  H    0.000000   0.000000   0.000013  -0.000110   0.000000   0.000005
    34  Cu   0.000001   0.000008  -0.000007   0.000249  -0.000135   0.001412
    35  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000000   0.000000   0.000004   0.000000   0.000000
    40  H    0.000000   0.000000  -0.000001   0.000017   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000  -0.000008   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000   0.000013   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000  -0.000025   0.000000   0.000001
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
               7          8          9         10         11         12
     1  C   -0.000054   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000200   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.004564   0.000000   0.000000  -0.000001  -0.000001   0.000000
     4  C   -0.007587   0.000000   0.000000   0.000000   0.000003   0.000000
     5  N   -0.002343   0.000000   0.000000  -0.000001  -0.000002   0.000000
     6  C   -0.001946   0.000000  -0.000001   0.000018  -0.000038   0.000009
     7  N    0.226310   0.000000   0.000000  -0.000141  -0.000105  -0.000008
     8  C    0.000000   0.000202   0.000022  -0.000032  -0.000036  -0.000030
     9  C    0.000000   0.000022   0.000356  -0.000216  -0.000016   0.000088
    10  C   -0.000141  -0.000032  -0.000216   0.008801   0.001169   0.000314
    11  C   -0.000105  -0.000036  -0.000016   0.001169  -0.007571   0.000275
    12  N   -0.000008  -0.000030   0.000088   0.000314   0.000275   0.005132
    13  C    0.000426   0.000009  -0.000022  -0.000317   0.001281   0.001221
    14  N   -0.018189  -0.000033   0.000112  -0.003489  -0.001750  -0.002377
    15  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000014   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000023   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.000203   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000488   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H   -0.000282   0.000001  -0.000001   0.000028   0.000025  -0.000003
    23  H    0.000000  -0.000015   0.000007   0.000005   0.000000   0.000002
    24  H    0.000000   0.000015  -0.000010   0.000010  -0.000006  -0.000003
    25  H    0.000000   0.000015  -0.000012   0.000008   0.000003   0.000001
    26  H    0.000000  -0.000045   0.000080  -0.000085   0.000030   0.000014
    27  H    0.000000   0.000092   0.000053  -0.000105  -0.000014  -0.000012
    28  H    0.000055  -0.000007   0.000026  -0.000589   0.000604   0.000004
    29  H    0.000001  -0.000027   0.000033   0.000012  -0.000031  -0.001038
    30  H    0.000034   0.000000   0.000001  -0.000011  -0.000066  -0.000192
    31  O   -0.007219   0.000000   0.000000   0.000002   0.000004   0.000000
    32  H    0.000123   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000501   0.000000   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.041476   0.000015  -0.000015  -0.000395   0.001690  -0.000007
    35  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C   -0.000007   0.000000   0.000000   0.000000   0.000001   0.000000
    40  H   -0.000015   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000024   0.000000   0.000000  -0.000002   0.000012   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000  -0.000012   0.000010  -0.000001
    46  O    0.000761   0.000000   0.000000  -0.000055   0.000057  -0.000001
    47  N   -0.000001   0.000000   0.000000   0.000002  -0.000005   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000001   0.000001   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000013   0.000077  -0.000025  -0.000047
     2  C    0.000000   0.000000  -0.000007  -0.000039   0.000005   0.000093
     3  C    0.000000  -0.000073   0.000011   0.000012   0.000012  -0.000066
     4  C   -0.000004   0.000142  -0.000002   0.000001  -0.000001   0.000008
     5  N   -0.000002  -0.000034  -0.000003   0.000000   0.000003   0.000010
     6  C   -0.000028   0.000450   0.000002   0.000000   0.000000  -0.000002
     7  N    0.000426  -0.018189  -0.000005   0.000000   0.000001   0.000014
     8  C    0.000009  -0.000033   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000022   0.000112   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000317  -0.003489   0.000000   0.000000   0.000000   0.000000
    11  C    0.001281  -0.001750   0.000000   0.000000   0.000000   0.000000
    12  N    0.001221  -0.002377   0.000000   0.000000   0.000000   0.000000
    13  C   -0.003369  -0.005503   0.000000   0.000000   0.000000   0.000000
    14  N   -0.005503   0.196335   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.000035  -0.000020  -0.000005  -0.000007
    16  H    0.000000   0.000000  -0.000020   0.000189   0.000012   0.000012
    17  H    0.000000   0.000000  -0.000005   0.000012  -0.000024   0.000001
    18  H    0.000000   0.000000  -0.000007   0.000012   0.000001   0.000180
    19  H    0.000000   0.000000   0.000005  -0.000020  -0.000004  -0.000080
    20  H    0.000000   0.000003  -0.000001   0.000000   0.000000   0.000009
    21  H    0.000000   0.000002  -0.000002   0.000001   0.000005   0.000003
    22  H    0.000017   0.000357   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    24  H    0.000002  -0.000004   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000004   0.000018   0.000000   0.000000   0.000000   0.000000
    27  H    0.000013  -0.000020   0.000000   0.000000   0.000000   0.000000
    28  H   -0.000040  -0.000237   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000142   0.000420   0.000000   0.000000   0.000000   0.000000
    30  H    0.000746  -0.000217   0.000000   0.000000   0.000000   0.000000
    31  O   -0.000038   0.001145   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001  -0.000026   0.000000   0.000000   0.000000   0.000000
    33  H    0.000005  -0.000052   0.000000   0.000000   0.000000   0.000000
    34  Cu   0.000803  -0.040458   0.000000   0.000000   0.000000  -0.000004
    35  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000  -0.000057   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000007  -0.000224   0.000000   0.000000   0.000000   0.000000
    46  O    0.000078  -0.004297   0.000000   0.000000   0.000000   0.000000
    47  N   -0.000001   0.000025   0.000000   0.000000   0.000000   0.000000
    48  H    0.000001  -0.000010   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C    0.000099  -0.000004  -0.000060  -0.000001   0.000000   0.000000
     2  C    0.000002   0.000019   0.000051   0.000002   0.000000   0.000000
     3  C   -0.000145  -0.000422  -0.000020  -0.000074   0.000000   0.000000
     4  C    0.000015   0.000987  -0.000119  -0.000082   0.000000   0.000000
     5  N   -0.000019   0.000008  -0.000950  -0.000488   0.000000   0.000000
     6  C    0.000005  -0.000052  -0.000112   0.000350   0.000000   0.000000
     7  N   -0.000023  -0.000203   0.000488  -0.000282   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000001  -0.000015   0.000015
     9  C    0.000000   0.000000   0.000000  -0.000001   0.000007  -0.000010
    10  C    0.000000   0.000000   0.000000   0.000028   0.000005   0.000010
    11  C    0.000000   0.000000   0.000000   0.000025   0.000000  -0.000006
    12  N    0.000000   0.000000   0.000000  -0.000003   0.000002  -0.000003
    13  C    0.000000   0.000000   0.000000   0.000017  -0.000001   0.000002
    14  N    0.000000   0.000003   0.000002   0.000357   0.000001  -0.000004
    15  H    0.000005  -0.000001  -0.000002   0.000000   0.000000   0.000000
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    17  H   -0.000004   0.000000   0.000005   0.000000   0.000000   0.000000
    18  H   -0.000080   0.000009   0.000003   0.000000   0.000000   0.000000
    19  H    0.000687  -0.000001  -0.000050   0.000000   0.000000   0.000000
    20  H   -0.000001   0.000691   0.000000   0.000001   0.000000   0.000000
    21  H   -0.000050   0.000000   0.001745   0.000109   0.000000   0.000000
    22  H    0.000000   0.000001   0.000109   0.001682   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000009  -0.000004
    24  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000025
    25  H    0.000000   0.000000   0.000000   0.000000   0.000006  -0.000015
    26  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000008
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000003
    28  H    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000003
    29  H    0.000000   0.000000   0.000000  -0.000003   0.000002   0.000000
    30  H    0.000000   0.000000   0.000000  -0.000007   0.000000   0.000000
    31  O    0.000000   0.000058   0.000000   0.000003   0.000000   0.000000
    32  H    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000  -0.000007   0.000000   0.000000   0.000000   0.000000
    34  Cu   0.000003  -0.000071   0.000017   0.000114  -0.000002   0.000008
    35  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000  -0.000001  -0.000002  -0.000009
     7  N    0.000000   0.000000   0.000000   0.000055   0.000001   0.000034
     8  C    0.000015  -0.000045   0.000092  -0.000007  -0.000027   0.000000
     9  C   -0.000012   0.000080   0.000053   0.000026   0.000033   0.000001
    10  C    0.000008  -0.000085  -0.000105  -0.000589   0.000012  -0.000011
    11  C    0.000003   0.000030  -0.000014   0.000604  -0.000031  -0.000066
    12  N    0.000001   0.000014  -0.000012   0.000004  -0.001038  -0.000192
    13  C    0.000000  -0.000004   0.000013  -0.000040  -0.000142   0.000746
    14  N    0.000000   0.000018  -0.000020  -0.000237   0.000420  -0.000217
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000002  -0.000003  -0.000007
    23  H    0.000006   0.000001  -0.000003   0.000000   0.000002   0.000000
    24  H   -0.000015  -0.000008   0.000003  -0.000003   0.000000   0.000000
    25  H    0.000111   0.000010  -0.000014   0.000000   0.000000   0.000000
    26  H    0.000010   0.000236  -0.000087   0.000012   0.000004   0.000000
    27  H   -0.000014  -0.000087   0.000458  -0.000001  -0.000070   0.000000
    28  H    0.000000   0.000012  -0.000001   0.000889   0.000001   0.000000
    29  H    0.000000   0.000004  -0.000070   0.000001   0.002083   0.000049
    30  H    0.000000   0.000000   0.000000   0.000000   0.000049   0.000462
    31  O    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.000003  -0.000016   0.000016   0.000250  -0.000031   0.000024
    35  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000   0.000008   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000   0.000003   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000048   0.000000   0.000001
    47  N    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000008   0.000000   0.000000
     3  C   -0.000099   0.000003   0.000013  -0.000007   0.000000   0.000000
     4  C    0.001079  -0.000039  -0.000110   0.000249   0.000001   0.000000
     5  N    0.000001   0.000000   0.000000  -0.000135   0.000000   0.000000
     6  C   -0.000069   0.000002   0.000005   0.001412   0.000000   0.000000
     7  N   -0.007219   0.000123   0.000501  -0.041476   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000015   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000015   0.000000   0.000000
    10  C    0.000002   0.000000   0.000000  -0.000395   0.000000   0.000000
    11  C    0.000004   0.000000   0.000000   0.001690   0.000000   0.000000
    12  N    0.000000   0.000000   0.000000  -0.000007   0.000000   0.000000
    13  C   -0.000038   0.000001   0.000005   0.000803   0.000000   0.000000
    14  N    0.001145  -0.000026  -0.000052  -0.040458   0.000000   0.000000
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000003   0.000000   0.000000
    20  H    0.000058  -0.000004  -0.000007  -0.000071   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000017   0.000000   0.000000
    22  H    0.000003   0.000000   0.000000   0.000114   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000008   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000  -0.000016   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000016   0.000000   0.000000
    28  H   -0.000001   0.000000   0.000000   0.000250   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000  -0.000031   0.000000   0.000000
    30  H   -0.000001   0.000000   0.000000   0.000024   0.000000   0.000000
    31  O    0.045846  -0.000879  -0.001293  -0.014375   0.000000   0.000000
    32  H   -0.000879   0.000317   0.000429   0.000548   0.000000   0.000000
    33  H   -0.001293   0.000429   0.002252   0.000501   0.000000   0.000000
    34  Cu  -0.014375   0.000548   0.000501   0.757250  -0.000008   0.000001
    35  C    0.000000   0.000000   0.000000  -0.000008  -0.000047  -0.000001
    36  H    0.000000   0.000000   0.000000   0.000001  -0.000001  -0.000015
    37  H    0.000000   0.000000   0.000000   0.000000  -0.000009   0.000002
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000004   0.000002
    39  C    0.000019  -0.000014  -0.000001  -0.000010   0.000273  -0.000016
    40  H    0.000007  -0.000002   0.000000  -0.000102  -0.000017   0.000001
    41  H    0.000000   0.000000   0.000000  -0.000001   0.000011  -0.000001
    42  C   -0.000041   0.000026   0.000001   0.000005  -0.000062   0.000010
    43  H    0.000000   0.000000   0.000000   0.000002  -0.000057   0.000007
    44  H    0.000000   0.000000   0.000000   0.000004  -0.000009  -0.000001
    45  C   -0.000016  -0.000034   0.000003  -0.000339  -0.000047   0.000002
    46  O   -0.001039   0.000088   0.000022  -0.015482  -0.000019   0.000000
    47  N    0.000002   0.000001   0.000000   0.000173  -0.000002   0.000000
    48  H   -0.000001   0.000001   0.000000  -0.000049   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000  -0.000006   0.000000   0.000000
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     4  C    0.000000   0.000000   0.000004   0.000017   0.000000  -0.000008
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000  -0.000007  -0.000015   0.000000   0.000024
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    11  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000012
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000000   0.000000   0.000001   0.000002   0.000000  -0.000057
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000001   0.000002   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000008
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000000   0.000019   0.000007   0.000000  -0.000041
    32  H    0.000000   0.000000  -0.000014  -0.000002   0.000000   0.000026
    33  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000001
    34  Cu   0.000000  -0.000001  -0.000010  -0.000102  -0.000001   0.000005
    35  C   -0.000009   0.000004   0.000273  -0.000017   0.000011  -0.000062
    36  H    0.000002   0.000002  -0.000016   0.000001  -0.000001   0.000010
    37  H   -0.000003   0.000000   0.000000  -0.000001   0.000000   0.000008
    38  H    0.000000  -0.000008   0.000005  -0.000001   0.000000   0.000005
    39  C    0.000000   0.000005  -0.000277   0.000008   0.000015  -0.000228
    40  H   -0.000001  -0.000001   0.000008   0.000080  -0.000010  -0.000048
    41  H    0.000000   0.000000   0.000015  -0.000010   0.000007  -0.000005
    42  C    0.000008   0.000005  -0.000228  -0.000048  -0.000005   0.009445
    43  H    0.000001   0.000000  -0.000097   0.000006  -0.000004  -0.000577
    44  H   -0.000001   0.000000   0.000002  -0.000002   0.000000  -0.000164
    45  C    0.000001   0.000001   0.000001   0.000088   0.000016  -0.001137
    46  O    0.000000   0.000000  -0.000056   0.000021  -0.000002  -0.000919
    47  N    0.000000   0.000000  -0.000017   0.000000   0.000000  -0.000963
    48  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000078
    49  H    0.000000   0.000000   0.000004   0.000000   0.000000  -0.000072
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000013  -0.000025   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000761  -0.000001   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000012  -0.000055   0.000002  -0.000001
    11  C    0.000000   0.000000   0.000010   0.000057  -0.000005   0.000001
    12  N    0.000000   0.000000  -0.000001  -0.000001   0.000000   0.000000
    13  C    0.000000   0.000000   0.000007   0.000078  -0.000001   0.000001
    14  N    0.000000   0.000000  -0.000224  -0.004297   0.000025  -0.000010
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000002   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000003   0.000048  -0.000002   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    31  O    0.000000   0.000000  -0.000016  -0.001039   0.000002  -0.000001
    32  H    0.000000   0.000000  -0.000034   0.000088   0.000001   0.000001
    33  H    0.000000   0.000000   0.000003   0.000022   0.000000   0.000000
    34  Cu   0.000002   0.000004  -0.000339  -0.015482   0.000173  -0.000049
    35  C   -0.000057  -0.000009  -0.000047  -0.000019  -0.000002   0.000000
    36  H    0.000007  -0.000001   0.000002   0.000000   0.000000   0.000000
    37  H    0.000001  -0.000001   0.000001   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    39  C   -0.000097   0.000002   0.000001  -0.000056  -0.000017  -0.000001
    40  H    0.000006  -0.000002   0.000088   0.000021   0.000000   0.000000
    41  H   -0.000004   0.000000   0.000016  -0.000002   0.000000   0.000000
    42  C   -0.000577  -0.000164  -0.001137  -0.000919  -0.000963   0.000078
    43  H    0.001204   0.000000   0.000381   0.000049   0.000060  -0.000004
    44  H    0.000000  -0.000210   0.000138   0.000003  -0.000010   0.000000
    45  C    0.000381   0.000138   0.001140  -0.000735   0.001732   0.000078
    46  O    0.000049   0.000003  -0.000735   0.067281  -0.000519   0.000186
    47  N    0.000060  -0.000010   0.001732  -0.000519  -0.001142  -0.000284
    48  H   -0.000004   0.000000   0.000078   0.000186  -0.000284   0.000333
    49  H    0.000017   0.000000  -0.000103  -0.000007   0.000340  -0.000002
              49
     1  C    0.000000
     2  C    0.000000
     3  C    0.000000
     4  C    0.000000
     5  N    0.000000
     6  C    0.000000
     7  N    0.000000
     8  C    0.000000
     9  C    0.000000
    10  C    0.000000
    11  C    0.000000
    12  N    0.000000
    13  C    0.000000
    14  N    0.000000
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H    0.000000
    31  O    0.000000
    32  H    0.000000
    33  H    0.000000
    34  Cu  -0.000006
    35  C    0.000000
    36  H    0.000000
    37  H    0.000000
    38  H    0.000000
    39  C    0.000004
    40  H    0.000000
    41  H    0.000000
    42  C   -0.000072
    43  H    0.000017
    44  H    0.000000
    45  C   -0.000103
    46  O   -0.000007
    47  N    0.000340
    48  H   -0.000002
    49  H   -0.000375
 Mulliken charges and spin densities:
               1          2
     1  C   -0.598791   0.000362
     2  C   -0.451893   0.001199
     3  C    0.392554   0.007740
     4  C   -0.277752  -0.001742
     5  N   -0.385051   0.001349
     6  C   -0.045978  -0.011288
     7  N   -0.310304   0.144771
     8  C   -0.602533   0.000145
     9  C   -0.444222   0.000486
    10  C    0.372800   0.004914
    11  C   -0.256667  -0.004477
    12  N   -0.380956   0.003388
    13  C   -0.075442  -0.004859
    14  N   -0.326978   0.121965
    15  H    0.212298   0.000016
    16  H    0.252856   0.000226
    17  H    0.196198  -0.000021
    18  H    0.236019   0.000125
    19  H    0.232458   0.000474
    20  H    0.285453   0.001016
    21  H    0.371012   0.001109
    22  H    0.282596   0.001748
    23  H    0.205949  -0.000009
    24  H    0.206627   0.000010
    25  H    0.252335   0.000111
    26  H    0.239885   0.000160
    27  H    0.222782   0.000308
    28  H    0.282825   0.001018
    29  H    0.373058   0.001261
    30  H    0.294048   0.000813
    31  O   -0.728745   0.023094
    32  H    0.453616   0.000537
    33  H    0.457906   0.002267
    34  Cu   0.786171   0.650104
    35  C   -0.613992   0.000012
    36  H    0.218395  -0.000007
    37  H    0.202828   0.000000
    38  H    0.226392   0.000009
    39  C   -0.304518  -0.000390
    40  H    0.192709   0.000033
    41  H    0.199077   0.000026
    42  C   -0.420881   0.005340
    43  H    0.236652   0.000987
    44  H    0.251502  -0.000251
    45  C    0.405964   0.000966
    46  O   -0.486019   0.045442
    47  N   -0.579679  -0.000611
    48  H    0.370069   0.000328
    49  H    0.377367  -0.000203
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.062562   0.000583
     2  C    0.016584   0.001797
     3  C    0.392554   0.007740
     4  C    0.007701  -0.000726
     5  N   -0.014039   0.002457
     6  C    0.236618  -0.009540
     7  N   -0.310304   0.144771
     8  C    0.062378   0.000257
     9  C    0.018446   0.000955
    10  C    0.372800   0.004914
    11  C    0.026158  -0.003458
    12  N   -0.007898   0.004649
    13  C    0.218606  -0.004046
    14  N   -0.326978   0.121965
    31  O    0.182777   0.025898
    34  Cu   0.786171   0.650104
    35  C    0.033623   0.000014
    39  C    0.087268  -0.000331
    42  C    0.067273   0.006075
    45  C    0.405964   0.000966
    46  O   -0.486019   0.045442
    47  N    0.167757  -0.000486
 Electronic spatial extent (au):  <R**2>=           9554.6474
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.9819    Y=              1.1866    Z=             -4.6655  Tot=              5.6628
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -53.2352   YY=            -35.0269   ZZ=            -99.0859
   XY=             -0.4771   XZ=             -0.9484   YZ=             -3.6103
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              9.2141   YY=             27.4224   ZZ=            -36.6365
   XY=             -0.4771   XZ=             -0.9484   YZ=             -3.6103
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -113.4473  YYY=            147.2555  ZZZ=           -114.7990  XYY=             24.0575
  XXY=           -104.3732  XXZ=             -8.8739  XZZ=             -5.2633  YZZ=             34.1634
  YYZ=             -5.3726  XYZ=            -11.1316
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4123.7810 YYYY=          -3123.8233 ZZZZ=          -1337.4064 XXXY=            142.1464
 XXXZ=              8.9220 YYYX=           -378.2927 YYYZ=            -43.9817 ZZZX=           -116.2781
 ZZZY=            -92.1090 XXYY=          -1265.4551 XXZZ=           -949.4902 YYZZ=           -998.7395
 XXYZ=            -77.1991 YYXZ=            107.6479 ZZXY=            106.7709
 N-N= 2.127446262222D+03 E-N=-6.957431670522D+03  KE= 1.094641326459D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00015       0.16538       0.05901       0.05517
     2  C(13)              0.00034       0.38573       0.13764       0.12866
     3  C(13)              0.00558       6.26795       2.23656       2.09076
     4  C(13)              0.00355       3.99352       1.42499       1.33209
     5  N(14)              0.00649       2.09568       0.74779       0.69904
     6  C(13)              0.00190       2.14042       0.76375       0.71397
     7  N(14)              0.16435      53.10269      18.94836      17.71315
     8  C(13)              0.00008       0.08951       0.03194       0.02986
     9  C(13)              0.00008       0.09412       0.03359       0.03140
    10  C(13)              0.00350       3.93785       1.40512       1.31352
    11  C(13)             -0.00128      -1.43736      -0.51289      -0.47945
    12  N(14)              0.00732       2.36651       0.84443       0.78938
    13  C(13)              0.00852       9.57791       3.41764       3.19485
    14  N(14)              0.14604      47.18576      16.83705      15.73948
    15  H(1)               0.00001       0.03254       0.01161       0.01086
    16  H(1)               0.00013       0.57549       0.20535       0.19196
    17  H(1)              -0.00001      -0.04850      -0.01731      -0.01618
    18  H(1)               0.00007       0.32838       0.11717       0.10954
    19  H(1)               0.00021       0.95250       0.33987       0.31772
    20  H(1)               0.00065       2.91213       1.03912       0.97138
    21  H(1)               0.00045       1.99222       0.71087       0.66453
    22  H(1)               0.00058       2.59870       0.92728       0.86683
    23  H(1)               0.00000      -0.02224      -0.00794      -0.00742
    24  H(1)               0.00000       0.01015       0.00362       0.00339
    25  H(1)               0.00006       0.24630       0.08789       0.08216
    26  H(1)               0.00008       0.36364       0.12976       0.12130
    27  H(1)               0.00016       0.69559       0.24820       0.23202
    28  H(1)               0.00042       1.86722       0.66627       0.62284
    29  H(1)               0.00052       2.34231       0.83579       0.78131
    30  H(1)               0.00043       1.92941       0.68846       0.64358
    31  O(17)              0.07207     -43.68801     -15.58897     -14.57275
    32  H(1)               0.00034       1.52025       0.54246       0.50710
    33  H(1)               0.00127       5.66213       2.02039       1.88868
    34  Cu(63)             0.00000       0.00024       0.00008       0.00008
    35  C(13)              0.00009       0.10534       0.03759       0.03514
    36  H(1)               0.00000      -0.01669      -0.00596      -0.00557
    37  H(1)               0.00000      -0.00977      -0.00348      -0.00326
    38  H(1)               0.00000       0.02233       0.00797       0.00745
    39  C(13)             -0.00015      -0.16561      -0.05909      -0.05524
    40  H(1)               0.00002       0.08112       0.02894       0.02706
    41  H(1)               0.00002       0.08909       0.03179       0.02972
    42  C(13)              0.00244       2.74766       0.98043       0.91652
    43  H(1)               0.00047       2.08574       0.74424       0.69573
    44  H(1)              -0.00005      -0.22814      -0.08141      -0.07610
    45  C(13)              0.00045       0.50895       0.18161       0.16977
    46  O(17)              0.06147     -37.26524     -13.29716     -12.43035
    47  N(14)              0.00015       0.04730       0.01688       0.01578
    48  H(1)               0.00009       0.42193       0.15056       0.14074
    49  H(1)              -0.00007      -0.32591      -0.11629      -0.10871
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000059     -0.000348      0.000289
     2   Atom        0.001134      0.000525     -0.001659
     3   Atom       -0.002739      0.005165     -0.002426
     4   Atom        0.020582     -0.004503     -0.016079
     5   Atom        0.002432      0.009194     -0.011627
     6   Atom       -0.000521      0.019120     -0.018600
     7   Atom       -0.014814      0.097573     -0.082760
     8   Atom        0.000004     -0.000263      0.000259
     9   Atom        0.001350     -0.000946     -0.000404
    10   Atom        0.002777      0.000536     -0.003313
    11   Atom        0.001631     -0.009530      0.007899
    12   Atom        0.002176     -0.000309     -0.001867
    13   Atom        0.003074      0.000701     -0.003775
    14   Atom        0.199839     -0.087470     -0.112369
    15   Atom        0.000177     -0.000382      0.000205
    16   Atom        0.000249     -0.000109     -0.000140
    17   Atom       -0.000156      0.000155      0.000002
    18   Atom        0.001457     -0.000465     -0.000992
    19   Atom        0.000214      0.000458     -0.000672
    20   Atom        0.009374     -0.003882     -0.005492
    21   Atom       -0.000916      0.002338     -0.001422
    22   Atom       -0.003135      0.007807     -0.004671
    23   Atom        0.000090      0.000048     -0.000138
    24   Atom       -0.000151     -0.000415      0.000566
    25   Atom        0.000120     -0.000249      0.000129
    26   Atom        0.000585     -0.000812      0.000227
    27   Atom        0.000975     -0.000651     -0.000324
    28   Atom       -0.000951     -0.004675      0.005626
    29   Atom        0.002016     -0.000819     -0.001198
    30   Atom        0.001847     -0.001577     -0.000271
    31   Atom       -0.026541     -0.024405      0.050945
    32   Atom       -0.001238      0.003777     -0.002539
    33   Atom       -0.003651     -0.005308      0.008958
    34   Atom        1.071952      1.781094     -2.853046
    35   Atom       -0.000060     -0.000111      0.000171
    36   Atom       -0.000125      0.000134     -0.000009
    37   Atom       -0.000343     -0.000237      0.000580
    38   Atom        0.000194     -0.000233      0.000039
    39   Atom       -0.000239      0.000303     -0.000064
    40   Atom        0.000163     -0.000800      0.000638
    41   Atom        0.000398      0.000746     -0.001144
    42   Atom       -0.003845      0.000205      0.003641
    43   Atom       -0.001312      0.001857     -0.000545
    44   Atom       -0.001655      0.000319      0.001335
    45   Atom       -0.012172      0.015446     -0.003274
    46   Atom        0.030523     -0.055526      0.025004
    47   Atom       -0.003967      0.006089     -0.002122
    48   Atom       -0.000974      0.003319     -0.002345
    49   Atom       -0.000955      0.002028     -0.001072
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000887      0.001094     -0.000841
     2   Atom       -0.003240      0.001731     -0.001679
     3   Atom       -0.007599      0.003192     -0.006320
     4   Atom       -0.013216      0.006864     -0.004688
     5   Atom       -0.008207      0.003836     -0.006656
     6   Atom        0.004923      0.000539     -0.011099
     7   Atom       -0.189260      0.070499     -0.091529
     8   Atom        0.000587     -0.000885     -0.000810
     9   Atom        0.001397     -0.001995     -0.000843
    10   Atom        0.004710     -0.003992     -0.002761
    11   Atom        0.006201     -0.011845     -0.002295
    12   Atom        0.013778     -0.006486     -0.006680
    13   Atom        0.018269      0.005175      0.010682
    14   Atom        0.075765     -0.080578     -0.028088
    15   Atom       -0.000629      0.000971     -0.000499
    16   Atom       -0.000507      0.000444     -0.000323
    17   Atom       -0.000581      0.000496     -0.000733
    18   Atom       -0.000893      0.000423     -0.000274
    19   Atom       -0.001113      0.000239     -0.000045
    20   Atom       -0.001198      0.001542     -0.000550
    21   Atom       -0.000695      0.000239     -0.001107
    22   Atom        0.002622     -0.000666     -0.002080
    23   Atom        0.000684     -0.000633     -0.000615
    24   Atom        0.000480     -0.000867     -0.000779
    25   Atom        0.000311     -0.000557     -0.000337
    26   Atom        0.000084     -0.001266      0.000027
    27   Atom        0.000446     -0.000659     -0.000209
    28   Atom       -0.000019     -0.005757      0.000471
    29   Atom        0.001906      0.000429      0.000154
    30   Atom        0.003861      0.004332      0.003569
    31   Atom        0.028741     -0.055324     -0.060391
    32   Atom        0.008319     -0.006367     -0.005232
    33   Atom        0.000673     -0.008222      0.000849
    34   Atom       -0.421618     -1.296878     -0.672778
    35   Atom        0.000608      0.000894      0.000794
    36   Atom        0.000506      0.000487      0.000623
    37   Atom        0.000376      0.000709      0.000742
    38   Atom        0.000551      0.000774      0.000539
    39   Atom        0.001611      0.001472      0.002006
    40   Atom        0.002182      0.003449      0.002729
    41   Atom        0.001999      0.000927      0.001152
    42   Atom        0.002722      0.004087      0.006933
    43   Atom        0.000472      0.000332      0.001134
    44   Atom        0.000417     -0.000068      0.002066
    45   Atom       -0.001837      0.001052      0.014128
    46   Atom        0.054196      0.121236      0.061734
    47   Atom       -0.002671      0.002230     -0.000221
    48   Atom       -0.002704      0.000251     -0.000485
    49   Atom       -0.000786     -0.000030      0.000498
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0011    -0.142    -0.051    -0.047  0.6668  0.7410 -0.0793
     1 C(13)  Bbb    -0.0009    -0.117    -0.042    -0.039 -0.4398  0.4772  0.7608
              Bcc     0.0019     0.259     0.092     0.086  0.6016 -0.4725  0.6441
 
              Baa    -0.0026    -0.345    -0.123    -0.115  0.0694  0.5307  0.8447
     2 C(13)  Bbb    -0.0024    -0.321    -0.114    -0.107  0.7181  0.5612 -0.4116
              Bcc     0.0050     0.666     0.238     0.222  0.6925 -0.6352  0.3421
 
              Baa    -0.0075    -1.005    -0.359    -0.335  0.7728  0.5859  0.2441
     3 C(13)  Bbb    -0.0055    -0.740    -0.264    -0.247 -0.4350  0.2088  0.8759
              Bcc     0.0130     1.746     0.623     0.582 -0.4622  0.7830 -0.4162
 
              Baa    -0.0179    -2.404    -0.858    -0.802 -0.0849  0.2531  0.9637
     4 C(13)  Bbb    -0.0099    -1.324    -0.472    -0.442  0.4271  0.8831 -0.1943
              Bcc     0.0278     3.728     1.330     1.243  0.9002 -0.3951  0.1831
 
              Baa    -0.0137    -0.529    -0.189    -0.176 -0.1060  0.2422  0.9644
     5 N(14)  Bbb    -0.0030    -0.117    -0.042    -0.039  0.8404  0.5402 -0.0433
              Bcc     0.0168     0.646     0.231     0.216 -0.5315  0.8059 -0.2608
 
              Baa    -0.0218    -2.923    -1.043    -0.975 -0.0870  0.2706  0.9587
     6 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057  0.9774 -0.1627  0.1346
              Bcc     0.0230     3.093     1.104     1.032  0.1925  0.9488 -0.2504
 
              Baa    -0.1561    -6.021    -2.149    -2.009  0.8084  0.5870 -0.0444
     7 N(14)  Bbb    -0.1199    -4.623    -1.650    -1.542 -0.1461  0.2731  0.9508
              Bcc     0.2760    10.645     3.798     3.551 -0.5703  0.7621 -0.3065
 
              Baa    -0.0009    -0.116    -0.041    -0.039  0.2147  0.7036  0.6774
     8 C(13)  Bbb    -0.0007    -0.095    -0.034    -0.032  0.7992 -0.5252  0.2922
              Bcc     0.0016     0.210     0.075     0.070 -0.5614 -0.4787  0.6751
 
              Baa    -0.0017    -0.232    -0.083    -0.077  0.6132 -0.3156  0.7241
     9 C(13)  Bbb    -0.0016    -0.209    -0.075    -0.070 -0.1008  0.8779  0.4680
              Bcc     0.0033     0.440     0.157     0.147  0.7835  0.3600 -0.5065
 
              Baa    -0.0053    -0.716    -0.256    -0.239  0.3759  0.1298  0.9175
    10 C(13)  Bbb    -0.0031    -0.422    -0.151    -0.141 -0.5682  0.8145  0.1176
              Bcc     0.0085     1.139     0.406     0.380  0.7320  0.5655 -0.3799
 
              Baa    -0.0129    -1.727    -0.616    -0.576 -0.5224  0.8273 -0.2065
    11 C(13)  Bbb    -0.0053    -0.711    -0.254    -0.237  0.5864  0.5243  0.6175
              Bcc     0.0182     2.438     0.870     0.813 -0.6191 -0.2015  0.7590
 
              Baa    -0.0129    -0.499    -0.178    -0.166 -0.6556  0.7519  0.0696
    12 N(14)  Bbb    -0.0060    -0.231    -0.082    -0.077  0.3502  0.2211  0.9102
              Bcc     0.0189     0.730     0.260     0.243  0.6690  0.6211 -0.4083
 
              Baa    -0.0181    -2.423    -0.865    -0.808 -0.5594  0.7481 -0.3569
    13 C(13)  Bbb    -0.0065    -0.877    -0.313    -0.293 -0.5123  0.0263  0.8584
              Bcc     0.0246     3.300     1.178     1.101  0.6516  0.6630  0.3686
 
              Baa    -0.1350    -5.205    -1.857    -1.736  0.1570  0.3050  0.9393
    14 N(14)  Bbb    -0.1042    -4.018    -1.434    -1.340 -0.2960  0.9219 -0.2499
              Bcc     0.2391     9.223     3.291     3.077  0.9422  0.2388 -0.2351
 
              Baa    -0.0008    -0.451    -0.161    -0.150  0.7302  0.5400 -0.4186
    15 H(1)   Bbb    -0.0007    -0.350    -0.125    -0.117 -0.1842  0.7455  0.6405
              Bcc     0.0015     0.801     0.286     0.267  0.6579 -0.3906  0.6439
 
              Baa    -0.0005    -0.250    -0.089    -0.083  0.5095  0.8481  0.1455
    16 H(1)   Bbb    -0.0004    -0.229    -0.082    -0.076 -0.4713  0.1336  0.8718
              Bcc     0.0009     0.480     0.171     0.160  0.7199 -0.5128  0.4678
 
              Baa    -0.0007    -0.353    -0.126    -0.118  0.1757  0.7237  0.6674
    17 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102  0.8587  0.2188 -0.4634
              Bcc     0.0012     0.659     0.235     0.220 -0.4814  0.6545 -0.5830
 
              Baa    -0.0011    -0.592    -0.211    -0.197 -0.0302  0.3553  0.9343
    18 H(1)   Bbb    -0.0008    -0.418    -0.149    -0.139  0.4022  0.8600 -0.3140
              Bcc     0.0019     1.010     0.360     0.337  0.9151 -0.3662  0.1689
 
              Baa    -0.0009    -0.476    -0.170    -0.159  0.6339  0.5035 -0.5871
    19 H(1)   Bbb    -0.0006    -0.311    -0.111    -0.104  0.3878  0.4498  0.8045
              Bcc     0.0015     0.786     0.281     0.262 -0.6691  0.7377 -0.0899
 
              Baa    -0.0058    -3.069    -1.095    -1.024 -0.0803  0.2338  0.9690
    20 H(1)   Bbb    -0.0039    -2.078    -0.742    -0.693  0.1135  0.9679 -0.2242
              Bcc     0.0096     5.148     1.837     1.717  0.9903 -0.0920  0.1042
 
              Baa    -0.0017    -0.922    -0.329    -0.307 -0.0690  0.2511  0.9655
    21 H(1)   Bbb    -0.0011    -0.564    -0.201    -0.188  0.9785  0.2055  0.0165
              Bcc     0.0028     1.486     0.530     0.496 -0.1943  0.9459 -0.2599
 
              Baa    -0.0051    -2.695    -0.961    -0.899  0.1714  0.1232  0.9775
    22 H(1)   Bbb    -0.0037    -1.977    -0.705    -0.659  0.9601 -0.2435 -0.1377
              Bcc     0.0088     4.671     1.667     1.558  0.2211  0.9620 -0.1600
 
              Baa    -0.0007    -0.364    -0.130    -0.121  0.3679  0.3732  0.8517
    23 H(1)   Bbb    -0.0006    -0.328    -0.117    -0.110 -0.7007  0.7134 -0.0099
              Bcc     0.0013     0.692     0.247     0.231  0.6112  0.5931 -0.5240
 
              Baa    -0.0008    -0.451    -0.161    -0.150 -0.0065  0.8772  0.4800
    24 H(1)   Bbb    -0.0007    -0.385    -0.137    -0.129  0.8663 -0.2349  0.4409
              Bcc     0.0016     0.836     0.298     0.279 -0.4995 -0.4187  0.7584
 
              Baa    -0.0005    -0.240    -0.086    -0.080  0.2652  0.7005  0.6626
    25 H(1)   Bbb    -0.0004    -0.224    -0.080    -0.075  0.7137 -0.6046  0.3536
              Bcc     0.0009     0.464     0.166     0.155 -0.6483 -0.3792  0.6603
 
              Baa    -0.0009    -0.493    -0.176    -0.164  0.5493 -0.5631  0.6175
    26 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.135  0.3576  0.8262  0.4354
              Bcc     0.0017     0.899     0.321     0.300  0.7553  0.0183 -0.6551
 
              Baa    -0.0008    -0.412    -0.147    -0.138 -0.1719  0.9652  0.1969
    27 H(1)   Bbb    -0.0006    -0.319    -0.114    -0.106  0.4107 -0.1115  0.9049
              Bcc     0.0014     0.731     0.261     0.244  0.8954  0.2365 -0.3773
 
              Baa    -0.0048    -2.553    -0.911    -0.852 -0.3387  0.9127 -0.2286
    28 H(1)   Bbb    -0.0042    -2.238    -0.799    -0.746  0.7962  0.4075  0.4472
              Bcc     0.0090     4.791     1.710     1.598 -0.5013  0.0305  0.8647
 
              Baa    -0.0018    -0.951    -0.339    -0.317 -0.4554  0.8845  0.1016
    29 H(1)   Bbb    -0.0012    -0.662    -0.236    -0.221 -0.0491 -0.1389  0.9891
              Bcc     0.0030     1.613     0.575     0.538  0.8890  0.4454  0.1067
 
              Baa    -0.0046    -2.440    -0.871    -0.814 -0.1059  0.8151 -0.5696
    30 H(1)   Bbb    -0.0035    -1.878    -0.670    -0.626  0.7250 -0.3288 -0.6052
              Bcc     0.0081     4.318     1.541     1.440  0.6806  0.4770  0.5561
 
              Baa    -0.0585     4.234     1.511     1.412  0.3310  0.7454  0.5786
    31 O(17)  Bbb    -0.0539     3.899     1.391     1.301  0.8502 -0.5016  0.1598
              Bcc     0.1124    -8.134    -2.902    -2.713 -0.4093 -0.4390  0.7998
 
              Baa    -0.0088    -4.698    -1.676    -1.567  0.7811 -0.2856  0.5552
    32 H(1)   Bbb    -0.0051    -2.715    -0.969    -0.906 -0.2599  0.6599  0.7050
              Bcc     0.0139     7.413     2.645     2.473  0.5677  0.6950 -0.4412
 
              Baa    -0.0081    -4.299    -1.534    -1.434  0.8411 -0.3367  0.4233
    33 H(1)   Bbb    -0.0050    -2.651    -0.946    -0.884  0.3127  0.9413  0.1272
              Bcc     0.0130     6.950     2.480     2.318 -0.4412  0.0253  0.8970
 
              Baa    -3.3571  -475.310  -169.602  -158.546  0.2908  0.1476  0.9453
    34 Cu(63) Bbb     1.3784   195.153    69.636    65.096  0.8710  0.3681 -0.3255
              Bcc     1.9788   280.156    99.967    93.450 -0.3960  0.9180 -0.0215
 
              Baa    -0.0009    -0.116    -0.042    -0.039 -0.5964 -0.3014  0.7440
    35 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031 -0.5796  0.8029 -0.1394
              Bcc     0.0016     0.209     0.074     0.070  0.5553  0.5143  0.6535
 
              Baa    -0.0006    -0.307    -0.110    -0.102 -0.3843 -0.4388  0.8122
    36 H(1)   Bbb    -0.0005    -0.276    -0.098    -0.092  0.7766 -0.6294  0.0275
              Bcc     0.0011     0.583     0.208     0.195  0.4991  0.6414  0.5827
 
              Baa    -0.0007    -0.391    -0.140    -0.131  0.7848  0.2523 -0.5661
    37 H(1)   Bbb    -0.0007    -0.350    -0.125    -0.117 -0.4558  0.8539 -0.2513
              Bcc     0.0014     0.742     0.265     0.247  0.4200  0.4553  0.7851
 
              Baa    -0.0007    -0.360    -0.129    -0.120 -0.4419 -0.4178  0.7938
    38 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.6114  0.7878  0.0742
              Bcc     0.0013     0.686     0.245     0.229  0.6564  0.4526  0.6036
 
              Baa    -0.0019    -0.254    -0.091    -0.085 -0.0020 -0.6734  0.7393
    39 C(13)  Bbb    -0.0015    -0.206    -0.074    -0.069  0.8595 -0.3791 -0.3429
              Bcc     0.0034     0.460     0.164     0.154  0.5111  0.6348  0.5795
 
              Baa    -0.0032    -1.691    -0.603    -0.564 -0.5346 -0.3784  0.7557
    40 H(1)   Bbb    -0.0026    -1.362    -0.486    -0.454 -0.6040  0.7965 -0.0284
              Bcc     0.0057     3.052     1.089     1.018  0.5911  0.4716  0.6543
 
              Baa    -0.0017    -0.901    -0.322    -0.301  0.0352 -0.4506  0.8920
    41 H(1)   Bbb    -0.0014    -0.749    -0.267    -0.250  0.7734 -0.5530 -0.3099
              Bcc     0.0031     1.650     0.589     0.550  0.6330  0.7008  0.3291
 
              Baa    -0.0057    -0.770    -0.275    -0.257  0.7819  0.2874 -0.5532
    42 C(13)  Bbb    -0.0050    -0.668    -0.238    -0.223 -0.5357  0.7637 -0.3604
              Bcc     0.0107     1.438     0.513     0.480  0.3189  0.5781  0.7510
 
              Baa    -0.0014    -0.767    -0.274    -0.256  0.9469 -0.0253 -0.3205
    43 H(1)   Bbb    -0.0010    -0.510    -0.182    -0.170  0.2844 -0.3991  0.8717
              Bcc     0.0024     1.277     0.456     0.426  0.1499  0.9166  0.3707
 
              Baa    -0.0019    -1.011    -0.361    -0.337  0.8480 -0.4382  0.2982
    44 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.5282  0.6514 -0.5447
              Bcc     0.0030     1.581     0.564     0.527  0.0444  0.6194  0.7838
 
              Baa    -0.0135    -1.805    -0.644    -0.602  0.8216  0.2917 -0.4898
    45 C(13)  Bbb    -0.0096    -1.291    -0.461    -0.431  0.5692 -0.3717  0.7334
              Bcc     0.0231     3.096     1.105     1.033 -0.0319  0.8813  0.4714
 
              Baa    -0.0964     6.975     2.489     2.327 -0.5291 -0.4158  0.7397
    46 O(17)  Bbb    -0.0814     5.890     2.102     1.965 -0.5216  0.8469  0.1030
              Bcc     0.1778   -12.866    -4.591    -4.292  0.6693  0.3314  0.6650
 
              Baa    -0.0058    -0.225    -0.080    -0.075  0.8483  0.1806 -0.4977
    47 N(14)  Bbb    -0.0010    -0.038    -0.013    -0.013  0.4632  0.2021  0.8629
              Bcc     0.0068     0.263     0.094     0.088 -0.2565  0.9626 -0.0878
 
              Baa    -0.0024    -1.275    -0.455    -0.425 -0.1552  0.0104  0.9878
    48 H(1)   Bbb    -0.0023    -1.215    -0.434    -0.405  0.8876  0.4404  0.1349
              Bcc     0.0047     2.490     0.889     0.831 -0.4337  0.8977 -0.0776
 
              Baa    -0.0012    -0.659    -0.235    -0.220 -0.6743 -0.2674  0.6884
    49 H(1)   Bbb    -0.0011    -0.564    -0.201    -0.188  0.7005  0.0635  0.7108
              Bcc     0.0023     1.224     0.437     0.408 -0.2338  0.9615  0.1445
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12794 LenP2D=   49683.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000015406    0.000027578   -0.000177039
      3        6          -0.000111672   -0.000086977   -0.000459791
      4        6           0.000436737    0.000411963   -0.000502039
      5        7           0.000047899   -0.000108999    0.000621498
      6        6           0.000431292    0.000224926   -0.000734622
      7        7          -0.000553146   -0.000550885    0.001254461
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000137639    0.000201138    0.000110756
     10        6          -0.000202272    0.000548142    0.000200429
     11        6           0.001038108   -0.000371981   -0.000231114
     12        7          -0.000046680   -0.000892158   -0.000193318
     13        6           0.000568216   -0.000664134   -0.000552780
     14        7          -0.000570544    0.000044219    0.002598993
     15        1           0.000046641   -0.000248399    0.000062719
     16        1           0.000336312   -0.000116234    0.000113038
     17        1           0.000039815   -0.000021266   -0.000073563
     18        1           0.000069898    0.000166248    0.000104594
     19        1          -0.000145588   -0.000027539    0.000162200
     20        1           0.000048884    0.000097634    0.000178616
     21        1          -0.000026565   -0.000333351    0.000045187
     22        1          -0.000053371   -0.000065896   -0.000059858
     23        1          -0.000077274    0.000030407   -0.000100771
     24        1           0.000031080    0.000032498   -0.000089793
     25        1          -0.000012862    0.000002615   -0.000040239
     26        1          -0.000145133    0.000099545   -0.000016670
     27        1           0.000009460    0.000023960   -0.000021671
     28        1          -0.000134253    0.000294087   -0.000013536
     29        1          -0.000151132    0.000031584    0.000057340
     30        1          -0.000296966    0.000270782    0.000071716
     31        8           0.002352506   -0.003347095   -0.002903834
     32        1           0.000238330    0.001156617   -0.000115231
     33        1          -0.001375636    0.000644173    0.004190371
     34       29          -0.000416619    0.002598523   -0.002964863
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000081128    0.000369681   -0.000133273
     37        1          -0.000158662   -0.000097436   -0.000390568
     38        1          -0.000065893   -0.000022591   -0.000019532
     39        6          -0.000530227   -0.000021660   -0.000704557
     40        1          -0.000009644   -0.000008450   -0.000179072
     41        1           0.000508342    0.000213775    0.000713144
     42        6           0.000743338   -0.000236551   -0.000021203
     43        1          -0.000265279    0.000328654   -0.000213988
     44        1          -0.000393828    0.000068187   -0.000258982
     45        6           0.000084269    0.001171765    0.002135424
     46        8          -0.001352405   -0.001633180   -0.001811596
     47        7           0.001486748    0.000242766    0.000577699
     48        1          -0.000932230   -0.000494969   -0.000301766
     49        1          -0.000154100    0.000086668   -0.000736807
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004190371 RMS     0.000820975

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003251601 RMS     0.000429656
 Search for a local minimum.
 Step number   1 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00237   0.00430
     Eigenvalues ---    0.00596   0.00751   0.00785   0.01202   0.01366
     Eigenvalues ---    0.01390   0.01418   0.01628   0.01863   0.01881
     Eigenvalues ---    0.01915   0.01919   0.01998   0.02096   0.02139
     Eigenvalues ---    0.02252   0.02270   0.02295   0.02387   0.02414
     Eigenvalues ---    0.02432   0.02497   0.02607   0.03287   0.03587
     Eigenvalues ---    0.03861   0.04073   0.04116   0.04333   0.04767
     Eigenvalues ---    0.05246   0.05309   0.05335   0.05340   0.05351
     Eigenvalues ---    0.05353   0.05444   0.05569   0.05572   0.06424
     Eigenvalues ---    0.08094   0.08427   0.09327   0.09343   0.09595
     Eigenvalues ---    0.09971   0.12041   0.12378   0.12558   0.12803
     Eigenvalues ---    0.12979   0.13189   0.15328   0.15802   0.15982
     Eigenvalues ---    0.15992   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16153   0.17725
     Eigenvalues ---    0.21923   0.21996   0.22355   0.22601   0.22765
     Eigenvalues ---    0.22784   0.23441   0.23542   0.24392   0.24837
     Eigenvalues ---    0.24869   0.24992   0.27239   0.27357   0.27751
     Eigenvalues ---    0.28328   0.30277   0.31780   0.32035   0.33435
     Eigenvalues ---    0.33552   0.33831   0.33854   0.33861   0.33928
     Eigenvalues ---    0.33943   0.33950   0.33966   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34163   0.34173   0.34180   0.34192
     Eigenvalues ---    0.34220   0.36183   0.36269   0.36335   0.36406
     Eigenvalues ---    0.39482   0.39981   0.42629   0.42987   0.44926
     Eigenvalues ---    0.45092   0.45127   0.45168   0.45328   0.45538
     Eigenvalues ---    0.50188   0.50672   0.51298   0.51718   0.53412
     Eigenvalues ---    0.53674   0.56012   0.702521000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.03632490D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04193578 RMS(Int)=  0.00083735
 Iteration  2 RMS(Cart)=  0.00125730 RMS(Int)=  0.00013486
 New curvilinear step failed, DQL= 1.33D-05 SP=-2.72D-02.
 ITry= 1 IFail=1 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03775806 RMS(Int)=  0.00067878
 Iteration  2 RMS(Cart)=  0.00101807 RMS(Int)=  0.00010932
 New curvilinear step failed, DQL= 1.01D-05 SP=-2.65D-02.
 ITry= 2 IFail=1 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03357563 RMS(Int)=  0.00053671
 Iteration  2 RMS(Cart)=  0.00080414 RMS(Int)=  0.00008645
 New curvilinear step failed, DQL= 7.57D-06 SP=-2.45D-02.
 ITry= 3 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02938893 RMS(Int)=  0.00041120
 Iteration  2 RMS(Cart)=  0.00061548 RMS(Int)=  0.00006624
 New curvilinear step failed, DQL= 5.58D-06 SP=-2.09D-02.
 ITry= 4 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02519841 RMS(Int)=  0.00030229
 Iteration  2 RMS(Cart)=  0.00045206 RMS(Int)=  0.00004870
 New curvilinear step failed, DQL= 3.99D-06 SP=-1.68D-02.
 ITry= 5 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02100450 RMS(Int)=  0.00021004
 Iteration  2 RMS(Cart)=  0.00031385 RMS(Int)=  0.00003385
 New curvilinear step failed, DQL= 2.73D-06 SP=-1.25D-02.
 ITry= 6 IFail=1 DXMaxC= 9.31D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01680766 RMS(Int)=  0.00013450
 Iteration  2 RMS(Cart)=  0.00020082 RMS(Int)=  0.00002168
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00002168
 ITry= 7 IFail=0 DXMaxC= 7.44D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00069   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00053   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00004   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00025   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00022   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00018   0.00000   0.00000   0.00000   4.84352
   X35       -5.43851  -0.00018   0.00000   0.00000   0.00000  -5.43851
   Y35       -6.71216   0.00035   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00068   0.00000   0.00000   0.00000   4.72043
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    R2        2.07056   0.00025   0.00000   0.00074   0.00030   2.07086
    R3        2.07028  -0.00031   0.00000  -0.00091  -0.00036   2.06992
    R4        2.07388  -0.00001   0.00000  -0.00003  -0.00002   2.07386
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    R7        2.07616  -0.00007   0.00000  -0.00021  -0.00008   2.07608
    R8        2.61676   0.00007   0.00000   0.00012   0.00006   2.61681
    R9        2.65329  -0.00002   0.00000   0.00004   0.00001   2.65330
   R10        2.66162  -0.00017   0.00000  -0.00047  -0.00018   2.66144
   R11        2.03561  -0.00013   0.00000  -0.00037  -0.00015   2.03546
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   R17        2.93751  -0.00020   0.00000  -0.00051  -0.00019   2.93732
   R18        2.07251   0.00008   0.00000   0.00024   0.00009   2.07260
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   R20        2.06960  -0.00004   0.00000  -0.00011  -0.00005   2.06955
   R21        2.84291  -0.00001   0.00000   0.00043   0.00018   2.84309
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   R25        2.65145  -0.00012   0.00000  -0.00054  -0.00022   2.65123
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   A36        1.91514  -0.00009   0.00000  -0.00209  -0.00084   1.91429
   A37        1.90309  -0.00007   0.00000  -0.00003  -0.00002   1.90307
   A38        1.91895  -0.00005   0.00000  -0.00122  -0.00049   1.91846
   A39        1.85648   0.00008   0.00000   0.00049   0.00020   1.85668
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   A42        1.82916  -0.00012   0.00000  -0.00054  -0.00022   1.82894
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   A44        2.24196   0.00003   0.00000   0.00033   0.00013   2.24209
   A45        2.13478  -0.00006   0.00000  -0.00024  -0.00010   2.13468
   A46        1.91487   0.00022   0.00000   0.00084   0.00033   1.91519
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   A48        2.18591  -0.00011   0.00000  -0.00022  -0.00009   2.18582
   A49        1.89939  -0.00002   0.00000   0.00018   0.00007   1.89947
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   A63        1.56218  -0.00070   0.00000  -0.00744  -0.00299   1.55919
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   A79        1.85597   0.00017   0.00000   0.00252   0.00101   1.85698
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   D84        1.99660  -0.00029   0.00000  -0.01430  -0.00570   1.99090
   D85        0.08389   0.00007   0.00000  -0.00441  -0.00174   0.08216
   D86        1.14716  -0.00125   0.00000  -0.08880  -0.03555   1.11161
   D87       -0.77289  -0.00180   0.00000  -0.10160  -0.04065  -0.81354
   D88       -2.68560  -0.00144   0.00000  -0.09171  -0.03669  -2.72229
   D89       -0.01616   0.00006   0.00000   0.01683   0.00672  -0.00944
   D90       -3.12846   0.00073   0.00000   0.03384   0.01351  -3.11494
   D91        2.01696  -0.00130   0.00000  -0.02504  -0.00997   2.00699
   D92       -1.09533  -0.00063   0.00000  -0.00803  -0.00317  -1.09851
   D93       -1.66065  -0.00032   0.00000  -0.01648  -0.00657  -1.66723
   D94        1.51024   0.00035   0.00000   0.00053   0.00022   1.51046
   D95        3.12360   0.00002   0.00000   0.00317   0.00127   3.12487
   D96        1.07180  -0.00006   0.00000   0.00254   0.00102   1.07282
   D97       -1.04927   0.00007   0.00000   0.00653   0.00262  -1.04665
   D98       -1.05551   0.00001   0.00000   0.00297   0.00119  -1.05432
   D99       -3.10731  -0.00007   0.00000   0.00234   0.00094  -3.10637
   D100       1.05480   0.00006   0.00000   0.00633   0.00254   1.05734
   D101       1.03662   0.00004   0.00000   0.00350   0.00139   1.03801
   D102      -1.01518  -0.00004   0.00000   0.00287   0.00114  -1.01405
   D103      -3.13626   0.00009   0.00000   0.00686   0.00274  -3.13352
   D104       1.07658   0.00002   0.00000  -0.00361  -0.00146   1.07512
   D105      -0.95773   0.00002   0.00000  -0.00457  -0.00184  -0.95957
   D106      -3.03642  -0.00001   0.00000  -0.00886  -0.00357  -3.03999
   D107      -3.09157   0.00008   0.00000   0.00042   0.00017  -3.09140
   D108       1.15730   0.00008   0.00000  -0.00054  -0.00021   1.15709
   D109      -0.92139   0.00005   0.00000  -0.00483  -0.00194  -0.92333
   D110      -1.04448   0.00007   0.00000  -0.00007  -0.00003  -1.04451
   D111      -3.07880   0.00007   0.00000  -0.00103  -0.00041  -3.07921
   D112       1.12570   0.00004   0.00000  -0.00533  -0.00214   1.12356
   D113       0.64256  -0.00031   0.00000   0.00264   0.00107   0.64363
   D114      -2.52775   0.00043   0.00000   0.03920   0.01570  -2.51205
   D115       2.81980  -0.00050   0.00000  -0.00405  -0.00162   2.81818
   D116      -0.35052   0.00023   0.00000   0.03251   0.01301  -0.33750
   D117      -1.45868  -0.00020   0.00000  -0.00016  -0.00007  -1.45874
   D118       1.65419   0.00053   0.00000   0.03640   0.01456   1.66876
   D119      -3.04756  -0.00118   0.00000  -0.05005  -0.02002  -3.06758
   D120       0.01918   0.00009   0.00000   0.00003   0.00002   0.01920
   D121       0.06525  -0.00043   0.00000  -0.01333  -0.00534   0.05991
   D122       3.13199   0.00084   0.00000   0.03675   0.01470  -3.13650
         Item               Value     Threshold  Converged?
 Maximum Force            0.003252     0.000450     NO 
 RMS     Force            0.000430     0.000300     NO 
 Maximum Displacement     0.074372     0.001800     NO 
 RMS     Displacement     0.016816     0.001200     NO 
 Predicted change in Energy=-3.359970D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.006273    3.157678    0.282299
      3          6           0       -2.695498    2.593155   -0.184642
      4          6           0       -2.337535    1.330576   -0.626587
      5          7           0       -1.493907    3.318850   -0.153834
      6          6           0       -0.463766    2.519026   -0.547317
      7          7           0       -0.946129    1.296214   -0.841807
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.548073    1.070592    1.699162
     10          6           0        3.590647    0.798990    0.570855
     11          6           0        2.357552    0.164839    0.547808
     12          7           0        3.778715    1.264166   -0.739323
     13          6           0        2.700251    0.927484   -1.507641
     14          7           0        1.816296    0.252777   -0.745146
     15          1           0       -3.924213    2.341061    2.325028
     16          1           0       -5.038240    3.705861    2.124839
     17          1           0       -3.296074    3.999603    2.200342
     18          1           0       -4.810692    2.493283   -0.051206
     19          1           0       -4.188451    4.131154   -0.193208
     20          1           0       -2.969178    0.475761   -0.801235
     21          1           0       -1.409627    4.293509    0.116527
     22          1           0        0.565632    2.829627   -0.601034
     23          1           0        4.069365    3.208363    1.969697
     24          1           0        3.127679    2.117531    3.015352
     25          1           0        4.832341    2.444023    3.372929
     26          1           0        4.614360    0.179695    2.334075
     27          1           0        5.556485    1.242576    1.300800
     28          1           0        1.845897   -0.335434    1.353631
     29          1           0        4.604730    1.752453   -1.071046
     30          1           0        2.606055    1.150569   -2.558556
     31          8           0       -1.344866   -1.016807   -2.564456
     32          1           0       -1.671208   -1.938436   -2.549610
     33          1           0       -1.516885   -0.583556   -3.425476
     34         29           0        0.002555   -0.384105   -1.150661
     35          6           0       -2.877938   -3.551925    2.497945
     36          1           0       -2.982038   -4.635369    2.637452
     37          1           0       -2.371352   -3.145817    3.383650
     38          1           0       -3.887177   -3.126708    2.465591
     39          6           0       -2.104676   -3.218860    1.206088
     40          1           0       -2.034610   -2.128847    1.090237
     41          1           0       -2.656900   -3.608049    0.337217
     42          6           0       -0.677435   -3.818500    1.220861
     43          1           0       -0.721402   -4.913227    1.284447
     44          1           0       -0.153175   -3.475047    2.127280
     45          6           0        0.179719   -3.405790    0.035359
     46          8           0        0.095184   -2.216787   -0.451861
     47          7           0        1.039806   -4.300515   -0.484607
     48          1           0        1.674351   -4.042416   -1.235082
     49          1           0        1.107520   -5.240121   -0.107575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553557   0.000000
     3  C    2.535186   1.501616   0.000000
     4  C    3.592503   2.636107   1.384759   0.000000
     5  N    3.243695   2.555029   1.404067   2.210981   0.000000
     6  C    4.382914   3.693981   2.262224   2.220294   1.362255
     7  N    4.569559   3.754084   2.274690   1.408372   2.205544
     8  C    8.270345   8.477435   7.347526   7.258477   6.314501
     9  C    8.896946   8.918535   7.637816   7.272434   6.707740
    10  C    8.150893   7.959892   6.580686   6.071227   5.720801
    11  C    7.261336   7.037461   5.653894   4.978151   5.027308
    12  N    8.499583   8.076827   6.632445   6.117650   5.689031
    13  C    7.906842   7.290755   5.799905   5.130110   5.014219
    14  N    7.106809   6.587594   5.113494   4.293020   4.550593
    15  H    1.095854   2.201440   2.805662   3.500094   3.606552
    16  H    1.095353   2.181837   3.472788   4.528369   4.231362
    17  H    1.097438   2.211810   2.833185   4.004251   3.041936
    18  H    2.180282   1.095325   2.121750   2.792751   3.419526
    19  H    2.185775   1.098613   2.143460   3.384811   2.814597
    20  H    4.015610   3.072831   2.222261   1.077118   3.267829
    21  H    3.306794   2.839043   2.152992   3.192523   1.014967
    22  H    5.248077   4.667999   3.296100   3.267443   2.163568
    23  H    8.133274   8.250201   7.126222   7.163459   5.955803
    24  H    7.383745   7.710042   6.661499   6.614497   5.731140
    25  H    9.068871   9.390548   8.327479   8.285108   7.295532
    26  H    9.236957   9.348448   8.099552   7.643225   7.304445
    27  H    9.851840   9.805677   8.492692   8.126383   7.492323
    28  H    6.957098   6.899092   5.618468   4.919142   5.174991
    29  H    9.270069   8.829245   7.401744   6.969258   6.363038
    30  H    8.267728   7.471400   5.985230   5.310742   5.224349
    31  O    6.736080   5.710817   4.529850   3.201708   4.962987
    32  H    7.238664   6.280336   5.213210   3.850773   5.780159
    33  H    7.015316   5.825932   4.688670   3.488717   5.092440
    34  Cu   6.246653   5.537897   4.132403   2.948017   4.116423
    35  C    6.993308   7.155487   6.707575   5.821817   7.493666
    36  H    8.056992   8.205327   7.765171   6.830947   8.560107
    37  H    6.850406   7.212863   6.765617   6.010094   7.421295
    38  H    6.468353   6.653905   6.415658   5.641838   7.357605
    39  C    6.842072   6.717864   6.005224   4.910223   6.705526
    40  H    5.848981   5.699787   4.935523   3.873869   5.614043
    41  H    7.212742   6.899195   6.223243   5.041917   7.040995
    42  C    7.912453   7.786470   6.867120   5.716815   7.314245
    43  H    8.890393   8.771213   7.899433   6.726738   8.392408
    44  H    7.834234   7.889446   6.973626   5.953925   7.290959
    45  C    8.141012   7.788621   6.656021   5.404434   6.932359
    46  O    7.280029   6.800428   5.567302   4.304932   5.766915
    47  N    9.447784   9.037461   7.846347   6.567783   8.036407
    48  H    9.813815   9.295875   8.014350   6.733093   8.086730
    49  H   10.175221   9.840016   8.707991   7.437193   8.945701
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347096   0.000000
     8  C    5.537717   6.177360   0.000000
     9  C    5.680067   6.057531   1.554362   0.000000
    10  C    4.543908   4.777571   2.540641   1.504496   0.000000
    11  C    3.834232   3.758370   3.412169   2.635221   1.386796
    12  N    4.428339   4.726064   3.473194   2.564292   1.402970
    13  C    3.669636   3.724967   4.517972   3.703851   2.264832
    14  N    3.220823   2.954504   4.511390   3.755805   2.275638
    15  H    4.500748   4.470966   8.039946   8.589844   7.869449
    16  H    5.429071   5.599353   9.269990   9.951042   9.237016
    17  H    4.214701   4.699492   7.612140   8.388142   7.766987
    18  H    4.375221   4.122241   9.300106   9.626750   8.593026
    19  H    4.074019   4.355481   8.938462   9.448542   8.497145
    20  H    3.242915   2.183464   8.046273   7.944487   6.709577
    21  H    2.117577   3.180725   6.364003   6.956013   6.117256
    22  H    1.076577   2.166737   4.783622   4.923916   3.827209
    23  H    5.230662   6.059377   1.096774   2.207354   2.826837
    24  H    5.074671   5.669934   1.096446   2.201354   2.815752
    25  H    6.589591   7.243768   1.095160   2.183716   3.478442
    26  H    6.289853   6.500144   2.178381   1.095996   2.130835
    27  H    6.425596   6.846724   2.184160   1.097800   2.143386
    28  H    4.134742   3.908661   3.670839   3.065626   2.223469
    29  H    5.152822   5.574292   3.706122   2.853454   2.152508
    30  H    3.916830   3.947968   5.458069   4.680384   3.299431
    31  O    4.165009   2.911456   8.184387   7.567193   6.122629
    32  H    5.033494   3.728980   8.799965   8.110843   6.702084
    33  H    4.361063   3.245711   8.705591   8.110600   6.630911
    34  Cu   3.001608   1.954191   6.149326   5.558720   4.151835
    35  C    7.208210   6.195989   9.108040   8.783584   8.030363
    36  H    8.226167   7.171740   9.912109   9.494260   8.775151
    37  H    7.154148   6.294234   8.498386   8.276113   7.682366
    38  H    7.257525   6.257067   9.659427   9.452946   8.655576
    39  C    6.220157   5.091365   8.414442   7.931052   6.998810
    40  H    5.172220   4.080273   7.710366   7.344312   6.362822
    41  H    6.567593   5.326221   9.247915   8.698058   7.649080
    42  C    6.583034   5.521512   7.875094   7.172024   6.321412
    43  H    7.658989   6.567237   8.765819   7.984074   7.192524
    44  H    6.571061   5.675313   7.182100   6.553462   5.891185
    45  C    5.988074   4.913837   7.366125   6.472152   5.440713
    46  O    4.769640   3.684775   6.746008   5.938180   4.728543
    47  N    6.983609   5.949361   7.881735   6.776842   5.798771
    48  H    6.935206   5.960080   7.773627   6.558271   5.511153
    49  H    7.928851   6.890591   8.533252   7.411263   6.564835
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210188   0.000000
    13  C    2.218995   1.366292   0.000000
    14  N    1.404429   2.207721   1.348333   0.000000
    15  H    6.881499   8.359728   7.782742   6.836691   0.000000
    16  H    8.350066   9.586657   8.988800   8.194221   1.773080
    17  H    7.028497   8.134918   7.690446   6.989344   1.777882
    18  H    7.560701   8.704146   7.809430   7.029821   2.540769
    19  H    7.689663   8.484904   7.710088   7.169618   3.100930
    20  H    5.503694   6.794077   5.731098   4.790995   3.763636
    21  H    5.605673   6.068632   5.555101   5.241810   3.874619
    22  H    3.410559   3.576828   2.999447   2.867941   5.381380
    23  H    3.770294   3.347113   4.378215   4.602410   8.048339
    24  H    3.239580   3.905082   4.696422   4.397543   7.089124
    25  H    4.393242   4.405997   5.537659   5.554875   8.819633
    26  H    2.878220   3.364544   4.356809   4.161263   8.807883
    27  H    3.458567   2.706110   4.018046   4.376598   9.598924
    28  H    1.077690   3.267257   3.242185   2.179848   6.434392
    29  H    3.192337   1.015265   2.120903   3.182860   9.199056
    30  H    3.268473   2.167406   1.078454   2.172143   8.240817
    31  O    4.978993   5.897884   4.610867   3.861953   6.468026
    32  H    5.499879   6.575368   5.329995   4.496687   6.866748
    33  H    5.599852   6.218752   4.872942   4.358178   6.885994
    34  Cu   2.955020   4.140698   3.020805   1.964616   5.909860
    35  C    6.710270   8.830949   8.199147   6.857786   5.987643
    36  H    7.477957   9.587227   8.967471   7.639369   7.046693
    37  H    6.431561   8.618015   8.138652   6.792186   5.799817
    38  H    7.314972   9.397721   8.695818   7.366095   5.469701
    39  C    5.638637   7.648296   6.902449   5.588703   5.956128
    40  H    4.984608   6.975284   6.205565   4.885719   5.007533
    41  H    6.278834   8.143375   7.257659   6.007243   6.399171
    42  C    5.052834   7.037975   6.432561   5.163252   7.049889
    43  H    5.984091   7.906129   7.322387   6.103012   7.997843
    44  H    4.695450   6.792446   6.382551   5.101600   6.934475
    45  C    4.213662   5.946545   5.245111   4.083220   7.423687
    46  O    3.433626   5.076226   4.217521   3.024399   6.681365
    47  N    4.768828   6.207430   5.579932   4.626369   8.754773
    48  H    4.620222   5.730091   5.081994   4.325375   9.206904
    49  H    5.586206   7.059756   6.521988   5.575016   9.418610
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768368   0.000000
    18  H    2.501458   3.103632   0.000000
    19  H    2.505265   2.557874   1.757831   0.000000
    20  H    4.824569   4.640450   2.832686   3.901053   0.000000
    21  H    4.188733   2.826190   3.851778   2.800742   4.224889
    22  H    6.292977   4.912161   5.414822   4.945867   4.251547
    23  H    9.122502   7.411407   9.135142   8.586107   8.042777
    24  H    8.366483   6.743221   8.518374   8.238646   7.377900
    25  H   10.028875   8.358584  10.233045   9.845731   9.064293
    26  H   10.278634   8.785474   9.993691   9.974501   8.211448
    27  H   10.908483   9.315480  10.529508  10.273252   8.814390
    28  H    8.019861   6.778593   7.367862   7.665277   5.337268
    29  H   10.344871   8.841627   9.499425   9.151439   7.685494
    30  H    9.321960   8.099335   7.943414   7.787430   5.884451
    31  O    7.611444   7.188524   5.536163   6.341159   2.824022
    32  H    8.065077   7.775766   5.978170   6.980621   3.251138
    33  H    7.848887   7.471324   5.630435   6.309779   3.180873
    34  Cu   7.270924   6.428613   5.714500   6.234486   3.113305
    35  C    7.581660   7.568948   6.839462   8.245571   5.207222
    36  H    8.606210   8.651730   7.835212   9.290855   6.160226
    37  H    7.459382   7.301530   7.039038   8.309636   5.566550
    38  H    6.937222   7.155701   6.226672   7.735408   4.949005
    39  C    7.576388   7.383371   6.444524   7.766778   4.292661
    40  H    6.643494   6.354645   5.511226   6.743432   3.351875
    41  H    7.896812   7.858507   6.481971   7.907102   4.251011
    42  C    8.743558   8.302974   7.651181   8.804761   5.270829
    43  H    9.676261   9.322356   8.565200   9.798199   6.200303
    44  H    8.685004   8.108855   7.877768   8.917533   5.667006
    45  C    9.064690   8.462158   7.727274   8.714280   5.067730
    46  O    8.250405   7.561634   6.812702   7.662427   4.094166
    47  N   10.385273   9.741702   8.976182   9.925352   6.243798
    48  H   10.788130  10.058893   9.282926  10.112625   6.493421
    49  H   11.080823  10.492408   9.738273  10.764546   7.054924
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561151   0.000000
    23  H    5.884823   4.362138   0.000000
    24  H    5.807341   4.488810   1.780473   0.000000
    25  H    7.279211   5.843448   1.770708   1.772098   0.000000
    26  H    7.624265   5.659435   3.098810   2.535660   2.500784
    27  H    7.696584   5.571743   2.554069   3.099087   2.502316
    28  H    5.792753   3.934134   4.228693   3.228207   4.552120
    29  H    6.636248   4.206605   3.413562   4.360460   4.503220
    30  H    5.758458   3.288533   5.184677   5.681159   6.466212
    31  O    5.949061   4.722297   8.229490   7.807816   9.240551
    32  H    6.783352   5.615588   8.936882   8.393390   9.827440
    33  H    6.028520   4.895321   8.642496   8.387616   9.782495
    34  Cu   5.047782   3.308658   6.259505   5.777564   7.196388
    35  C    8.329341   7.885813   9.708015   8.275135   9.806395
    36  H    9.410230   8.876933  10.568459   9.114445  10.569922
    37  H    8.181845   7.759479   9.157385   7.620880   9.118093
    38  H    8.167985   8.044230  10.182612   8.775675  10.386833
    39  C    7.622724   6.854227   8.944891   7.689475   9.213340
    40  H    6.525747   5.848771   8.155843   6.956078   8.560189
    41  H    8.002438   7.260076   9.714479   8.568315  10.096130
    42  C    8.219510   7.004435   8.512912   7.275682   8.614419
    43  H    9.306002   8.072378   9.454165   8.200183   9.451716
    44  H    8.122331   6.907192   7.907126   6.544433   7.838521
    45  C    7.862049   6.279678   7.913155   6.933822   8.185754
    46  O    6.706078   5.070490   7.147749   6.324864   7.667648
    47  N    8.956469   7.146840   8.460797   7.602647   8.645965
    48  H    8.990296   6.989725   8.281334   7.623864   8.560407
    49  H    9.862878   8.102962   9.190456   8.244317   9.221404
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756409   0.000000
    28  H    2.981781   4.032539   0.000000
    29  H    3.750801   2.606044   4.224866   0.000000
    30  H    5.377149   4.858820   4.253382   2.563133   0.000000
    31  O    7.806382   8.226400   5.098691   6.730287   4.506365
    32  H    8.236821   8.785444   5.493172   7.429415   5.276079
    33  H    8.446724   8.700862   5.848908   6.962359   4.556026
    34  Cu   5.807753   6.285052   3.109945   5.074567   3.334007
    35  C    8.371759   9.775473   5.828368   9.841973   8.817926
    36  H    8.999008  10.451950   6.591403  10.588498   9.576135
    37  H    7.807740   9.297680   5.459342   9.617852   8.862467
    38  H    9.122813  10.470440   6.472696  10.412804   9.257387
    39  C    7.613669   8.866045   4.893151   8.655369   7.446841
    40  H    7.147398   8.308763   4.282994   7.988521   6.753076
    41  H    8.438344   9.587321   5.658469   9.135067   7.663461
    42  C    6.725169   8.030107   4.303089   8.011842   7.053860
    43  H    7.450498   8.792384   5.248999   8.851401   7.912664
    44  H    6.010765   7.452466   3.801577   7.758460   7.139099
    45  C    6.148644   7.219297   3.733774   6.885660   5.777189
    46  O    5.824733   6.698120   3.140746   6.039392   4.699119
    47  N    6.387072   7.369798   4.444183   7.049185   6.038933
    48  H    6.261689   7.030846   4.524663   6.495732   5.439370
    49  H    6.901738   7.987626   5.170714   7.877490   7.006700
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977814   0.000000
    33  H    0.979108   1.620697   0.000000
    34  Cu   2.052967   2.678524   2.742857   0.000000
    35  C    5.865581   5.434828   6.763919   5.625357   0.000000
    36  H    6.544782   5.991439   7.437941   6.428907   1.097338
    37  H    6.400494   6.095207   7.325264   5.815708   1.098192
    38  H    6.018007   5.610237   6.840364   5.977388   1.095637
    39  C    4.432082   3.991573   5.361130   4.246236   1.541999
    40  H    3.881902   3.662896   4.800795   3.495110   2.172094
    41  H    4.105566   3.477494   4.960348   4.436248   2.172729
    42  C    4.756424   4.328819   5.723459   4.228660   2.558167
    43  H    5.512245   4.944846   6.446876   5.192957   2.824247
    44  H    5.429130   5.151591   6.407302   4.508111   2.750933
    45  C    3.845860   3.501589   4.777117   3.250940   3.928734
    46  O    2.824315   2.756478   3.756141   1.963575   4.395839
    47  N    4.560172   4.146474   5.385272   4.105823   4.980433
    48  H    4.476296   4.165031   5.190908   4.023092   5.907572
    49  H    5.466887   4.958426   6.291229   5.088209   5.051991
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774406   0.000000
    38  H    1.767731   1.772265   0.000000
    39  C    2.196603   2.195046   2.184525   0.000000
    40  H    3.094212   2.531277   2.513827   1.098389   0.000000
    41  H    2.540115   3.094503   2.505045   1.100617   1.772660
    42  C    2.825810   2.828341   3.511464   1.548161   2.171155
    43  H    2.649209   3.201988   3.822157   2.188713   3.084640
    44  H    3.099853   2.570441   3.765443   2.173149   2.535253
    45  C    4.275449   4.217416   4.745899   2.573715   2.765250
    46  O    4.986250   4.653820   5.019829   2.931267   2.630936
    47  N    5.102412   5.285143   5.861455   3.730441   4.080234
    48  H    6.085234   6.205182   6.742707   4.573686   4.777578
    49  H    4.962397   5.355121   6.002891   4.016144   4.581241
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.177934   0.000000
    43  H    2.519302   1.097453   0.000000
    44  H    3.080690   1.101999   1.761139   0.000000
    45  C    2.859796   1.520018   2.155134   2.119374   0.000000
    46  O    3.183114   2.441397   3.309435   2.880428   1.287733
    47  N    3.849745   2.467767   2.570373   2.987734   1.345603
    48  H    4.628232   3.407740   3.584127   3.868751   2.062338
    49  H    4.127027   2.640419   2.321538   3.114389   2.060587
                   46         47         48         49
    46  O    0.000000
    47  N    2.288079   0.000000
    48  H    2.537740   1.016108   0.000000
    49  H    3.206853   1.014692   1.739847   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.140812   -3.205204    1.833123
      2          6           0        4.084283   -3.055614    0.287818
      3          6           0        2.760564   -2.524133   -0.181381
      4          6           0        2.371640   -1.270730   -0.623281
      5          7           0        1.577661   -3.280016   -0.153386
      6          6           0        0.528388   -2.506256   -0.548432
      7          7           0        0.980236   -1.271442   -0.841236
      8          6           0       -4.057913   -2.392041    2.553037
      9          6           0       -4.522898   -1.186539    1.688981
     10          6           0       -3.570436   -0.890071    0.562734
     11          6           0       -2.353737   -0.224910    0.542507
     12          7           0       -3.744099   -1.359010   -0.748091
     13          6           0       -2.672991   -0.994653   -1.514071
     14          7           0       -1.807890   -0.298291   -0.749424
     15          1           0        3.977574   -2.242655    2.330868
     16          1           0        5.126167   -3.578704    2.132071
     17          1           0        3.391846   -3.916477    2.203948
     18          1           0        4.872288   -2.370865   -0.043697
     19          1           0        4.291967   -4.023862   -0.187907
     20          1           0        2.981795   -0.400095   -0.796168
     21          1           0        1.517537   -4.256670    0.116226
     22          1           0       -0.492714   -2.842767   -0.604373
     23          1           0       -3.990788   -3.311688    1.959188
     24          1           0       -3.079058   -2.198056    3.007357
     25          1           0       -4.775613   -2.567803    3.361362
     26          1           0       -4.612952   -0.298014    2.324292
     27          1           0       -5.525851   -1.383722    1.288519
     28          1           0       -1.856487    0.287626    1.349641
     29          1           0       -4.556841   -1.867824   -1.081740
     30          1           0       -2.571116   -1.214604   -2.564930
     31          8           0        1.323707    1.052040   -2.561712
     32          1           0        1.626596    1.981621   -2.545670
     33          1           0        1.508324    0.623836   -3.422648
     34         29           0       -0.010050    0.384537   -1.150966
     35          6           0        2.782196    3.621860    2.505227
     36          1           0        2.858576    4.707502    2.645585
     37          1           0        2.284308    3.202493    3.389684
     38          1           0        3.801932    3.222334    2.474618
     39          6           0        2.020148    3.270173    1.211643
     40          1           0        1.977911    2.178812    1.095003
     41          1           0        2.564054    3.673771    0.344099
     42          6           0        0.578166    3.833502    1.223946
     43          1           0        0.594296    4.928950    1.288272
     44          1           0        0.060984    3.476310    2.129120
     45          6           0       -0.265940    3.400005    0.036503
     46          8           0       -0.150392    2.213837   -0.451258
     47          7           0       -1.147366    4.273019   -0.484632
     48          1           0       -1.773702    3.999434   -1.236516
     49          1           0       -1.239572    5.210368   -0.107175
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1967503      0.1853139      0.1256276
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2127.5680396937 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12797 LenP2D=   49693.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.72D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999929   -0.000023    0.000433   -0.011883 Ang=  -1.36 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58068573     A.U. after   16 cycles
            NFock= 16  Conv=0.79D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12797 LenP2D=   49693.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003042    0.000050556   -0.000120145
      3        6          -0.000091712   -0.000103205   -0.000035830
      4        6           0.000337132    0.000361649   -0.000395449
      5        7          -0.000017901    0.000058685    0.000028616
      6        6           0.000372490    0.000029317   -0.000010293
      7        7          -0.000594008   -0.000383100    0.000656946
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003059    0.000061804    0.000006693
     10        6          -0.000022026   -0.000042612    0.000105703
     11        6           0.000723454    0.000165136   -0.000156366
     12        7          -0.000243343   -0.000154039   -0.000065864
     13        6           0.000607336   -0.000987651   -0.000679262
     14        7          -0.000609168   -0.000037761    0.002540532
     15        1           0.000032214   -0.000153328    0.000044891
     16        1           0.000215394   -0.000080135    0.000059177
     17        1           0.000046527   -0.000002930   -0.000041850
     18        1           0.000045391    0.000090091    0.000054869
     19        1          -0.000063896   -0.000030917    0.000086589
     20        1           0.000024326    0.000009361    0.000182297
     21        1          -0.000024534   -0.000168974   -0.000007661
     22        1          -0.000028103   -0.000044714   -0.000026796
     23        1          -0.000049560    0.000039047   -0.000063299
     24        1           0.000012258    0.000032746   -0.000041203
     25        1          -0.000004971   -0.000017518   -0.000058855
     26        1          -0.000139029    0.000094974    0.000006076
     27        1           0.000035673   -0.000040516   -0.000017368
     28        1          -0.000113541    0.000253138    0.000018217
     29        1          -0.000114828    0.000082088    0.000049074
     30        1          -0.000217446    0.000201591    0.000049569
     31        8           0.002367375   -0.002975918   -0.001699906
     32        1           0.000299537    0.000796319   -0.000174019
     33        1          -0.001399918    0.000778088    0.003095196
     34       29          -0.000198475    0.002371763   -0.002729095
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000040736    0.000213869   -0.000103878
     37        1          -0.000099754   -0.000066715   -0.000228280
     38        1          -0.000035246   -0.000022740   -0.000040442
     39        6          -0.000504446    0.000006676   -0.000596108
     40        1          -0.000016317   -0.000020135   -0.000123829
     41        1           0.000350188    0.000181961    0.000435413
     42        6           0.001128913   -0.000143071    0.000250475
     43        1          -0.000154163    0.000215905   -0.000107284
     44        1          -0.000391480    0.000042295   -0.000110321
     45        6          -0.000785867    0.000463818    0.000801361
     46        8          -0.001075465   -0.001147760   -0.001400375
     47        7           0.001122107    0.000231328    0.000614991
     48        1          -0.000629287   -0.000298130   -0.000204728
     49        1          -0.000047574    0.000075457   -0.000444572
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003095196 RMS     0.000668245

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002131641 RMS     0.000348283
 Search for a local minimum.
 Step number   2 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 DE= -3.85D-04 DEPred=-3.36D-04 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 9.06D-02 DXNew= 5.0454D-01 2.7182D-01
 Trust test= 1.15D+00 RLast= 9.06D-02 DXMaxT set to 3.00D-01
 ITU=  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00237   0.00318
     Eigenvalues ---    0.00438   0.00628   0.00785   0.00941   0.01284
     Eigenvalues ---    0.01417   0.01436   0.01523   0.01875   0.01880
     Eigenvalues ---    0.01909   0.01962   0.01999   0.02109   0.02224
     Eigenvalues ---    0.02235   0.02263   0.02294   0.02340   0.02413
     Eigenvalues ---    0.02456   0.02589   0.03159   0.03566   0.03705
     Eigenvalues ---    0.03855   0.04066   0.04096   0.04348   0.04768
     Eigenvalues ---    0.05251   0.05315   0.05341   0.05345   0.05352
     Eigenvalues ---    0.05375   0.05445   0.05564   0.05571   0.06442
     Eigenvalues ---    0.08090   0.08411   0.09291   0.09349   0.09574
     Eigenvalues ---    0.09710   0.12059   0.12180   0.12643   0.12809
     Eigenvalues ---    0.13013   0.13136   0.15326   0.15792   0.15980
     Eigenvalues ---    0.15987   0.15993   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16089   0.16145   0.17842
     Eigenvalues ---    0.21910   0.22062   0.22354   0.22611   0.22780
     Eigenvalues ---    0.22800   0.23443   0.23549   0.24197   0.24770
     Eigenvalues ---    0.24868   0.25100   0.27233   0.27357   0.27752
     Eigenvalues ---    0.28337   0.30244   0.31798   0.32059   0.33439
     Eigenvalues ---    0.33602   0.33831   0.33861   0.33873   0.33928
     Eigenvalues ---    0.33944   0.33964   0.33987   0.34046   0.34076
     Eigenvalues ---    0.34121   0.34166   0.34173   0.34185   0.34207
     Eigenvalues ---    0.34223   0.36183   0.36270   0.36343   0.36407
     Eigenvalues ---    0.39532   0.39981   0.42631   0.42990   0.44946
     Eigenvalues ---    0.45094   0.45142   0.45181   0.45324   0.45537
     Eigenvalues ---    0.50183   0.50671   0.51678   0.52010   0.53424
     Eigenvalues ---    0.53695   0.56084   0.703461000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-2.74036419D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    5.43908   -4.43908
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.765
 Iteration  1 RMS(Cart)=  0.13851232 RMS(Int)=  0.02097497
 Iteration  2 RMS(Cart)=  0.04093479 RMS(Int)=  0.00190902
 Iteration  3 RMS(Cart)=  0.00162381 RMS(Int)=  0.00157047
 New curvilinear step failed, DQL= 1.45D-04 SP=-2.10D-02.
 ITry= 1 IFail=1 DXMaxC= 9.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13430938 RMS(Int)=  0.01831958
 Iteration  2 RMS(Cart)=  0.03279519 RMS(Int)=  0.00159036
 Iteration  3 RMS(Cart)=  0.00115848 RMS(Int)=  0.00139383
 New curvilinear step failed, DQL= 1.13D-04 SP=-1.75D-02.
 ITry= 2 IFail=1 DXMaxC= 8.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12854698 RMS(Int)=  0.01557882
 Iteration  2 RMS(Cart)=  0.02583900 RMS(Int)=  0.00133387
 Iteration  3 RMS(Cart)=  0.00078879 RMS(Int)=  0.00122860
 New curvilinear step failed, DQL= 9.49D-05 SP=-1.31D-02.
 ITry= 3 IFail=1 DXMaxC= 7.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12235198 RMS(Int)=  0.01290782
 Iteration  2 RMS(Cart)=  0.01956864 RMS(Int)=  0.00112368
 Iteration  3 RMS(Cart)=  0.00050650 RMS(Int)=  0.00107476
 New curvilinear step failed, DQL= 8.68D-05 SP=-8.30D-03.
 ITry= 4 IFail=1 DXMaxC= 7.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11502471 RMS(Int)=  0.01029165
 Iteration  2 RMS(Cart)=  0.01478257 RMS(Int)=  0.00095096
 Iteration  3 RMS(Cart)=  0.00030832 RMS(Int)=  0.00093230
 New curvilinear step failed, DQL= 8.65D-05 SP=-4.97D-03.
 ITry= 5 IFail=1 DXMaxC= 6.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10607013 RMS(Int)=  0.00775483
 Iteration  2 RMS(Cart)=  0.01148159 RMS(Int)=  0.00080647
 Iteration  3 RMS(Cart)=  0.00017165 RMS(Int)=  0.00080122
 New curvilinear step failed, DQL= 9.31D-05 SP=-2.88D-03.
 ITry= 6 IFail=1 DXMaxC= 5.80D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09673079 RMS(Int)=  0.00558936
 Iteration  2 RMS(Cart)=  0.00881613 RMS(Int)=  0.00068228
 Iteration  3 RMS(Cart)=  0.00008060 RMS(Int)=  0.00068156
 New curvilinear step failed, DQL= 1.12D-04 SP=-1.13D-03.
 ITry= 7 IFail=1 DXMaxC= 5.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08745947 RMS(Int)=  0.00418416
 Iteration  2 RMS(Cart)=  0.00629025 RMS(Int)=  0.00057338
 Iteration  3 RMS(Cart)=  0.00002422 RMS(Int)=  0.00057334
 New curvilinear step failed, DQL= 1.35D-04 SP=-1.94D-04.
 ITry= 8 IFail=1 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07738017 RMS(Int)=  0.00314322
 Iteration  2 RMS(Cart)=  0.00459990 RMS(Int)=  0.00047673
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00047673
 ITry= 9 IFail=0 DXMaxC= 3.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00045   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00034   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00012   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00018   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00010   0.00000   0.00000   0.00000   4.84352
   X35       -5.43851  -0.00024   0.00000   0.00000   0.00000  -5.43851
   Y35       -6.71216   0.00015   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00051   0.00000   0.00000   0.00000   4.72043
    R1        2.93580   0.00007   0.00045   0.00056   0.00056   2.93636
    R2        2.07086   0.00016   0.00102   0.00081   0.00127   2.07213
    R3        2.06992  -0.00021  -0.00123  -0.00106  -0.00138   2.06854
    R4        2.07386   0.00002  -0.00006   0.00022  -0.00017   2.07369
    R5        2.83764   0.00026   0.00203   0.00012   0.00200   2.83964
    R6        2.06986  -0.00010  -0.00073  -0.00043  -0.00081   2.06905
    R7        2.07608  -0.00005  -0.00028  -0.00034  -0.00035   2.07573
    R8        2.61681   0.00012   0.00020   0.00065   0.00053   2.61734
    R9        2.65330  -0.00002   0.00003  -0.00031  -0.00014   2.65316
   R10        2.66144  -0.00012  -0.00063  -0.00081  -0.00071   2.66072
   R11        2.03546  -0.00005  -0.00050  -0.00001  -0.00050   2.03496
   R12        2.57429   0.00002   0.00022  -0.00032  -0.00003   2.57425
   R13        1.91801  -0.00017  -0.00094  -0.00045  -0.00102   1.91699
   R14        2.54564   0.00005  -0.00011   0.00037  -0.00004   2.54560
   R15        2.03444  -0.00004  -0.00025  -0.00015  -0.00028   2.03416
   R16        3.69289   0.00015   0.00051   0.00169   0.00089   3.69377
   R17        2.93732  -0.00016  -0.00066  -0.00026  -0.00041   2.93691
   R18        2.07260   0.00007   0.00030   0.00043   0.00021   2.07281
   R19        2.07198  -0.00003  -0.00026  -0.00005  -0.00015   2.07183
   R20        2.06955  -0.00005  -0.00016  -0.00044  -0.00034   2.06921
   R21        2.84309  -0.00007   0.00060  -0.00015   0.00066   2.84375
   R22        2.07113  -0.00008  -0.00040  -0.00054  -0.00051   2.07063
   R23        2.07454   0.00003   0.00008   0.00031   0.00015   2.07469
   R24        2.62066  -0.00016   0.00071   0.00045   0.00110   2.62177
   R25        2.65123  -0.00003  -0.00075  -0.00031  -0.00094   2.65029
   R26        2.65399   0.00008   0.00135   0.00098   0.00172   2.65571
   R27        2.03654  -0.00005  -0.00032  -0.00020  -0.00036   2.03618
   R28        2.58192  -0.00024  -0.00138  -0.00164  -0.00188   2.58004
   R29        1.91857  -0.00007  -0.00038  -0.00021  -0.00042   1.91815
   R30        2.54798   0.00003  -0.00009   0.00029  -0.00001   2.54797
   R31        2.03798   0.00001   0.00005   0.00008   0.00007   2.03805
   R32        3.71259   0.00018   0.00470   0.00412   0.00570   3.71829
   R33        1.84780  -0.00085  -0.00307  -0.00332  -0.00373   1.84407
   R34        1.85025  -0.00213  -0.00859  -0.00737  -0.01004   1.84020
   R35        3.87955  -0.00124  -0.01217  -0.02746  -0.01766   3.86189
   R36        3.71062   0.00008   0.00179   0.00284   0.00266   3.71327
   R37        2.07367  -0.00023  -0.00161  -0.00108  -0.00213   2.07154
   R38        2.07528  -0.00025  -0.00167  -0.00112  -0.00164   2.07365
   R39        2.07045   0.00002   0.00020   0.00006   0.00013   2.07059
   R40        2.91396   0.00004   0.00120   0.00112   0.00178   2.91574
   R41        2.07565  -0.00001   0.00003  -0.00013   0.00001   2.07567
   R42        2.07986  -0.00058  -0.00361  -0.00306  -0.00421   2.07565
   R43        2.92560   0.00008   0.00066   0.00231   0.00128   2.92688
   R44        2.07389  -0.00022  -0.00129  -0.00115  -0.00151   2.07238
   R45        2.08248  -0.00026  -0.00155  -0.00148  -0.00184   2.08064
   R46        2.87242  -0.00048  -0.00169  -0.00264  -0.00201   2.87041
   R47        2.43346  -0.00042  -0.00110  -0.00049  -0.00090   2.43256
   R48        2.54282   0.00029   0.00132   0.00065   0.00145   2.54427
   R49        1.92017  -0.00032  -0.00153  -0.00117  -0.00173   1.91844
   R50        1.91749  -0.00024  -0.00107  -0.00095  -0.00126   1.91623
    A1        1.94099  -0.00007  -0.00138  -0.00072  -0.00157   1.93942
    A2        1.91457   0.00021   0.00353   0.00237   0.00396   1.91853
    A3        1.95377  -0.00010  -0.00157  -0.00140  -0.00177   1.95200
    A4        1.88551  -0.00005  -0.00017  -0.00003  -0.00028   1.88523
    A5        1.89035   0.00004  -0.00040  -0.00046  -0.00046   1.88989
    A6        1.87623  -0.00003   0.00004   0.00028   0.00015   1.87639
    A7        1.95731   0.00006   0.00062  -0.00223   0.00002   1.95733
    A8        1.91248  -0.00002  -0.00089   0.00079  -0.00057   1.91191
    A9        1.91663  -0.00010  -0.00187  -0.00052  -0.00203   1.91461
   A10        1.89479   0.00001   0.00089   0.00115   0.00116   1.89595
   A11        1.92121   0.00005   0.00198   0.00073   0.00217   1.92337
   A12        1.85867   0.00000  -0.00079   0.00023  -0.00077   1.85790
   A13        2.30186   0.00025   0.00132   0.00243   0.00208   2.30395
   A14        2.14826  -0.00011  -0.00046  -0.00208  -0.00122   2.14704
   A15        1.83074  -0.00014  -0.00133  -0.00037  -0.00137   1.82937
   A16        1.90329   0.00012   0.00099   0.00030   0.00090   1.90419
   A17        2.24432  -0.00010  -0.00102  -0.00046  -0.00106   2.24327
   A18        2.13556  -0.00002   0.00005   0.00024   0.00015   2.13571
   A19        1.91490   0.00008   0.00119  -0.00003   0.00113   1.91603
   A20        2.18124  -0.00005  -0.00079  -0.00015  -0.00080   2.18044
   A21        2.18703  -0.00002  -0.00044   0.00026  -0.00037   2.18665
   A22        1.90216  -0.00002  -0.00071   0.00022  -0.00064   1.90152
   A23        2.17497   0.00005   0.00088   0.00041   0.00091   2.17588
   A24        2.20603  -0.00004  -0.00023  -0.00053  -0.00039   2.20564
   A25        1.87361  -0.00005   0.00002  -0.00033  -0.00010   1.87351
   A26        2.12321   0.00081   0.00536   0.00805   0.00754   2.13075
   A27        2.26691  -0.00075  -0.00401  -0.00855  -0.00626   2.26065
   A28        1.94726  -0.00003  -0.00092  -0.00020  -0.00095   1.94631
   A29        1.93927   0.00003  -0.00027   0.00085  -0.00027   1.93900
   A30        1.91636  -0.00003   0.00066  -0.00104   0.00041   1.91677
   A31        1.89448  -0.00002  -0.00086  -0.00057  -0.00093   1.89356
   A32        1.88092   0.00003   0.00069   0.00028   0.00093   1.88185
   A33        1.88348   0.00003   0.00077   0.00070   0.00089   1.88437
   A34        1.96014   0.00009   0.00288   0.00164   0.00331   1.96345
   A35        1.90826  -0.00005   0.00094   0.00089   0.00122   1.90948
   A36        1.91429  -0.00002  -0.00287  -0.00192  -0.00342   1.91087
   A37        1.90307  -0.00004  -0.00005  -0.00007  -0.00010   1.90297
   A38        1.91846  -0.00003  -0.00166  -0.00123  -0.00193   1.91653
   A39        1.85668   0.00005   0.00067   0.00066   0.00082   1.85749
   A40        2.29276   0.00006   0.00318   0.00301   0.00418   2.29694
   A41        2.15939   0.00000  -0.00200  -0.00368  -0.00313   2.15626
   A42        1.82894  -0.00006  -0.00074  -0.00018  -0.00079   1.82815
   A43        1.90641   0.00004   0.00004  -0.00009  -0.00018   1.90623
   A44        2.24209   0.00000   0.00044   0.00011   0.00044   2.24252
   A45        2.13468  -0.00004  -0.00033  -0.00003  -0.00036   2.13432
   A46        1.91519   0.00011   0.00111   0.00052   0.00114   1.91634
   A47        2.18175  -0.00005  -0.00016  -0.00034  -0.00031   2.18145
   A48        2.18582  -0.00006  -0.00031  -0.00044  -0.00048   2.18535
   A49        1.89947  -0.00002   0.00025   0.00064   0.00051   1.89997
   A50        2.17238   0.00011   0.00105   0.00115   0.00121   2.17359
   A51        2.21095  -0.00009  -0.00127  -0.00133  -0.00161   2.20934
   A52        1.87475  -0.00008  -0.00071  -0.00073  -0.00094   1.87381
   A53        2.12413   0.00132   0.01163   0.01975   0.01628   2.14041
   A54        2.27935  -0.00123  -0.00987  -0.01726  -0.01405   2.26530
   A55        1.95173   0.00020   0.01211   0.01662   0.01178   1.96351
   A56        2.09332   0.00041   0.01403   0.01857   0.01416   2.10748
   A57        2.19511  -0.00028   0.00607   0.00963   0.00444   2.19955
   A58        1.70804  -0.00025   0.00063  -0.00102  -0.00094   1.70710
   A59        1.62604   0.00024   0.00541   0.01223   0.00867   1.63471
   A60        2.44837  -0.00010  -0.00338  -0.00616  -0.00408   2.44429
   A61        2.58296   0.00091   0.01049   0.01765   0.01399   2.59695
   A62        1.75744   0.00021  -0.00109   0.00222  -0.00009   1.75735
   A63        1.55919  -0.00075  -0.01014  -0.02213  -0.01491   1.54428
   A64        1.88214   0.00007   0.00079   0.00112   0.00106   1.88320
   A65        1.87502   0.00003   0.00010  -0.00026   0.00032   1.87535
   A66        1.94695  -0.00010  -0.00124  -0.00161  -0.00150   1.94545
   A67        1.88096   0.00004   0.00062   0.00104   0.00072   1.88168
   A68        1.94387  -0.00002  -0.00060   0.00067  -0.00071   1.94317
   A69        1.93195  -0.00001   0.00043  -0.00086   0.00023   1.93218
   A70        1.91208   0.00011   0.00381   0.00289   0.00458   1.91666
   A71        1.91070   0.00017  -0.00173   0.00047  -0.00192   1.90878
   A72        1.95050  -0.00034  -0.00116  -0.00175  -0.00139   1.94911
   A73        1.87513  -0.00008  -0.00030  -0.00112  -0.00050   1.87462
   A74        1.90347   0.00013   0.00219   0.00177   0.00250   1.90597
   A75        1.91041   0.00002  -0.00276  -0.00223  -0.00325   1.90716
   A76        1.92835  -0.00006  -0.00573  -0.00553  -0.00710   1.92125
   A77        1.90256  -0.00013   0.00070   0.00001   0.00077   1.90333
   A78        1.99025  -0.00024   0.00010  -0.00556  -0.00072   1.98953
   A79        1.85698   0.00008   0.00343   0.00305   0.00409   1.86107
   A80        1.91625   0.00015  -0.00202  -0.00109  -0.00250   1.91375
   A81        1.86357   0.00023   0.00419   0.01028   0.00629   1.86986
   A82        2.10455  -0.00007   0.00290   0.00220   0.00435   2.10890
   A83        2.07291   0.00048   0.00266   0.00148   0.00201   2.07492
   A84        2.10563  -0.00040  -0.00463  -0.00444  -0.00651   2.09912
   A85        2.11258  -0.00009   0.00068  -0.00126  -0.00058   2.11200
   A86        2.11156   0.00030   0.00448   0.00449   0.00434   2.11591
   A87        2.05779  -0.00018  -0.00148  -0.00100  -0.00273   2.05506
   A88        3.11233  -0.00162  -0.09932  -0.15666  -0.13105   2.98128
   A89        3.13150  -0.00090  -0.03425  -0.06058  -0.04473   3.08677
    D1       -1.04061   0.00003  -0.00077  -0.00045  -0.00099  -1.04160
    D2        1.06483   0.00006   0.00016   0.00008   0.00009   1.06492
    D3        3.10064   0.00000  -0.00239   0.00052  -0.00233   3.09831
    D4       -3.12534   0.00000  -0.00197  -0.00150  -0.00223  -3.12756
    D5       -1.01989   0.00003  -0.00104  -0.00097  -0.00114  -1.02104
    D6        1.01591  -0.00004  -0.00360  -0.00052  -0.00357   1.01235
    D7        1.07661  -0.00004  -0.00336  -0.00252  -0.00392   1.07269
    D8       -3.10113   0.00000  -0.00243  -0.00200  -0.00283  -3.10396
    D9       -1.06532  -0.00007  -0.00498  -0.00155  -0.00526  -1.07058
   D10        1.80961   0.00002  -0.00403   0.00377  -0.00311   1.80650
   D11       -1.24716   0.00005   0.00487   0.00412   0.00588  -1.24128
   D12       -0.30604   0.00001  -0.00392   0.00343  -0.00319  -0.30923
   D13        2.92038   0.00003   0.00498   0.00377   0.00579   2.92617
   D14       -2.33423  -0.00003  -0.00458   0.00209  -0.00415  -2.33837
   D15        0.89219   0.00000   0.00432   0.00243   0.00484   0.89703
   D16       -3.05675   0.00001   0.00320   0.01325   0.00589  -3.05086
   D17        0.08930  -0.00008  -0.00245  -0.00600  -0.00362   0.08569
   D18        0.01133  -0.00002  -0.00451   0.01286  -0.00193   0.00940
   D19       -3.12581  -0.00010  -0.01016  -0.00639  -0.01144  -3.13724
   D20        3.06603   0.00002   0.00840  -0.02250   0.00390   3.06993
   D21       -0.08079   0.00000  -0.00125  -0.00451  -0.00214  -0.08292
   D22       -0.01025   0.00003   0.01515  -0.02238   0.01065   0.00040
   D23        3.12612   0.00001   0.00550  -0.00439   0.00461   3.13073
   D24       -0.00855   0.00000  -0.00765   0.00102  -0.00743  -0.01597
   D25        2.94187  -0.00005  -0.00163  -0.00421  -0.00249   2.93938
   D26        3.12892   0.00008  -0.00243   0.01882   0.00137   3.13029
   D27       -0.20385   0.00003   0.00359   0.01359   0.00631  -0.19754
   D28        0.00526  -0.00002  -0.02056   0.02390  -0.01574  -0.01048
   D29       -3.12900  -0.00006  -0.00746   0.01001  -0.00547  -3.13447
   D30       -3.13109   0.00000  -0.01087   0.00584  -0.00968  -3.14076
   D31        0.01783  -0.00004   0.00224  -0.00805   0.00060   0.01844
   D32        0.00195   0.00001   0.01717  -0.01520   0.01409   0.01604
   D33       -2.92725  -0.00017   0.00902  -0.01198   0.00652  -2.92073
   D34        3.13605   0.00005   0.00378  -0.00099   0.00359   3.13965
   D35        0.20685  -0.00013  -0.00438   0.00223  -0.00398   0.20287
   D36       -2.82307   0.00029  -0.00116   0.01594   0.00229  -2.82078
   D37        0.84422  -0.00069  -0.01456  -0.00708  -0.01571   0.82852
   D38       -0.77497   0.00022  -0.00480   0.01358  -0.00234  -0.77732
   D39        0.07990   0.00037   0.00723   0.01108   0.00972   0.08962
   D40       -2.53599  -0.00060  -0.00617  -0.01194  -0.00828  -2.54427
   D41        2.12800   0.00030   0.00359   0.00872   0.00509   2.13308
   D42       -1.06297   0.00001   0.00572   0.00700   0.00728  -1.05569
   D43        3.10535   0.00003   0.00324   0.00539   0.00436   3.10971
   D44        1.07572   0.00002   0.00352   0.00517   0.00462   1.08034
   D45        1.05381  -0.00002   0.00380   0.00673   0.00525   1.05905
   D46       -1.06106   0.00000   0.00132   0.00512   0.00233  -1.05873
   D47       -3.09069  -0.00001   0.00160   0.00490   0.00260  -3.08809
   D48        3.13608   0.00000   0.00501   0.00746   0.00644  -3.14066
   D49        1.02122   0.00003   0.00253   0.00585   0.00353   1.02475
   D50       -1.00841   0.00002   0.00281   0.00563   0.00379  -1.00462
   D51       -1.37775  -0.00004  -0.02996  -0.04152  -0.03849  -1.41624
   D52        1.68337  -0.00007  -0.02160  -0.05794  -0.03342   1.64995
   D53        0.74009  -0.00007  -0.02692  -0.03938  -0.03484   0.70525
   D54       -2.48197  -0.00010  -0.01856  -0.05580  -0.02977  -2.51174
   D55        2.76910  -0.00005  -0.02708  -0.03931  -0.03500   2.73410
   D56       -0.45296  -0.00008  -0.01872  -0.05573  -0.02993  -0.48289
   D57        3.06818  -0.00003  -0.01266   0.00783  -0.01117   3.05701
   D58       -0.07782   0.00010   0.00835   0.00486   0.00929  -0.06853
   D59       -0.00421   0.00000  -0.01976   0.02211  -0.01541  -0.01962
   D60        3.13297   0.00012   0.00125   0.01914   0.00505   3.13803
   D61       -3.07373  -0.00002   0.01564  -0.01440   0.01286  -3.06087
   D62        0.09753  -0.00005  -0.00509  -0.00540  -0.00617   0.09135
   D63        0.00543  -0.00003   0.02231  -0.02696   0.01702   0.02244
   D64       -3.10650  -0.00007   0.00158  -0.01796  -0.00201  -3.10851
   D65        0.00156   0.00004   0.01043  -0.00967   0.00853   0.01009
   D66       -3.04377  -0.00005   0.00117  -0.02543  -0.00395  -3.04773
   D67       -3.13596  -0.00007  -0.00904  -0.00692  -0.01042   3.13681
   D68        0.10190  -0.00016  -0.01830  -0.02267  -0.02290   0.07900
   D69       -0.00466   0.00006  -0.01665   0.02195  -0.01234  -0.01700
   D70       -3.11790  -0.00005  -0.01757   0.00553  -0.01658  -3.13447
   D71        3.10718   0.00010   0.00415   0.01292   0.00675   3.11392
   D72       -0.00606  -0.00001   0.00322  -0.00350   0.00251  -0.00355
   D73        0.00190  -0.00006   0.00385  -0.00753   0.00235   0.00425
   D74        3.03559   0.00024   0.01597   0.01307   0.01841   3.05401
   D75        3.11434   0.00005   0.00484   0.00940   0.00676   3.12110
   D76       -0.13515   0.00035   0.01697   0.03000   0.02282  -0.11233
   D77        1.59872  -0.00052  -0.02500  -0.05003  -0.03516   1.56356
   D78       -2.78147   0.00016  -0.00581  -0.01489  -0.00888  -2.79035
   D79       -0.92704  -0.00039  -0.02094  -0.04363  -0.03000  -0.95704
   D80       -1.42180  -0.00076  -0.03770  -0.07166  -0.05210  -1.47390
   D81        0.48120  -0.00008  -0.01850  -0.03651  -0.02582   0.45538
   D82        2.33562  -0.00062  -0.03364  -0.06525  -0.04694   2.28869
   D83       -2.36713   0.00014  -0.00204  -0.02691  -0.00758  -2.37471
   D84        1.99090  -0.00036  -0.01935  -0.05747  -0.03057   1.96033
   D85        0.08216   0.00000  -0.00590  -0.03410  -0.01235   0.06980
   D86        1.11161  -0.00114  -0.12065  -0.20075  -0.16130   0.95031
   D87       -0.81354  -0.00165  -0.13796  -0.23131  -0.18430  -0.99784
   D88       -2.72229  -0.00129  -0.12451  -0.20794  -0.16608  -2.88837
   D89       -0.00944  -0.00014   0.02280  -0.00504   0.02142   0.01198
   D90       -3.11494   0.00074   0.04586   0.17378   0.07990  -3.03504
   D91        2.00699  -0.00127  -0.03383  -0.09319  -0.05120   1.95579
   D92       -1.09851  -0.00039  -0.01077   0.08563   0.00727  -1.09124
   D93       -1.66723  -0.00041  -0.02231  -0.07455  -0.03665  -1.70388
   D94        1.51046   0.00046   0.00074   0.10427   0.02183   1.53228
   D95        3.12487   0.00002   0.00431   0.00219   0.00482   3.12970
   D96        1.07282  -0.00005   0.00346   0.00158   0.00388   1.07670
   D97       -1.04665   0.00002   0.00889   0.00523   0.01019  -1.03646
   D98       -1.05432   0.00002   0.00404   0.00297   0.00466  -1.04966
   D99       -3.10637  -0.00005   0.00319   0.00236   0.00371  -3.10266
   D100       1.05734   0.00003   0.00863   0.00601   0.01002   1.06737
   D101       1.03801   0.00005   0.00471   0.00415   0.00525   1.04326
   D102      -1.01405  -0.00002   0.00386   0.00354   0.00431  -1.00974
   D103      -3.13352   0.00006   0.00930   0.00719   0.01062  -3.12290
   D104       1.07512   0.00005  -0.00494  -0.00115  -0.00545   1.06967
   D105      -0.95957   0.00007  -0.00623  -0.00170  -0.00679  -0.96636
   D106      -3.03999   0.00003  -0.01211  -0.01118  -0.01487  -3.05486
   D107      -3.09140   0.00005   0.00057   0.00254   0.00110  -3.09030
   D108       1.15709   0.00007  -0.00072   0.00200  -0.00024   1.15685
   D109      -0.92333   0.00003  -0.00660  -0.00749  -0.00832  -0.93165
   D110      -1.04451   0.00004  -0.00010   0.00093   0.00008  -1.04443
   D111      -3.07921   0.00006  -0.00139   0.00039  -0.00126  -3.08047
   D112       1.12356   0.00002  -0.00727  -0.00910  -0.00934   1.11422
   D113       0.64363  -0.00012   0.00363   0.09908   0.02374   0.66737
   D114      -2.51205   0.00021   0.05328   0.03835   0.06136  -2.45069
   D115       2.81818  -0.00026  -0.00549   0.08676   0.01188   2.83006
   D116      -0.33750   0.00008   0.04416   0.02603   0.04951  -0.28800
   D117      -1.45874   0.00003  -0.00022   0.09532   0.01882  -1.43992
   D118       1.66876   0.00037   0.04943   0.03460   0.05644   1.72520
   D119      -3.06758  -0.00071  -0.06794  -0.00803  -0.06946  -3.13703
   D120       0.01920   0.00008   0.00006   0.04084   0.00831   0.02751
   D121       0.05991  -0.00037  -0.01812  -0.06874  -0.03196   0.02795
   D122      -3.13650   0.00042   0.04988  -0.01987   0.04581  -3.09069
         Item               Value     Threshold  Converged?
 Maximum Force            0.002132     0.000450     NO 
 RMS     Force            0.000350     0.000300     NO 
 Maximum Displacement     0.386967     0.001800     NO 
 RMS     Displacement     0.078328     0.001200     NO 
 Predicted change in Energy=-1.059352D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -3.985300    3.206516    0.278933
      3          6           0       -2.679732    2.626344   -0.186813
      4          6           0       -2.340534    1.370318   -0.661859
      5          7           0       -1.462179    3.320909   -0.107187
      6          6           0       -0.443710    2.514434   -0.517072
      7          7           0       -0.946574    1.310124   -0.850803
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.502222    1.012906    1.763138
     10          6           0        3.561172    0.739318    0.621147
     11          6           0        2.313955    0.133019    0.580242
     12          7           0        3.792191    1.169625   -0.693538
     13          6           0        2.717714    0.860129   -1.476963
     14          7           0        1.798882    0.222013   -0.724273
     15          1           0       -3.955157    2.321031    2.293814
     16          1           0       -5.030725    3.720425    2.126869
     17          1           0       -3.283282    3.966134    2.232785
     18          1           0       -4.799959    2.573432   -0.087579
     19          1           0       -4.139057    4.199372   -0.165073
     20          1           0       -2.986924    0.534167   -0.868372
     21          1           0       -1.361003    4.282446    0.199845
     22          1           0        0.592682    2.803820   -0.546232
     23          1           0        4.126517    3.181007    1.927774
     24          1           0        3.111631    2.187333    3.000468
     25          1           0        4.823688    2.444857    3.380139
     26          1           0        4.508386    0.148185    2.436071
     27          1           0        5.527029    1.118314    1.383672
     28          1           0        1.768327   -0.333240    1.383919
     29          1           0        4.636561    1.632568   -1.014531
     30          1           0        2.646337    1.078121   -2.530777
     31          8           0       -1.346581   -0.970680   -2.624300
     32          1           0       -1.681216   -1.887129   -2.644497
     33          1           0       -1.600954   -0.463541   -3.415739
     34         29           0       -0.016832   -0.375213   -1.191268
     35          6           0       -2.877938   -3.551925    2.497945
     36          1           0       -2.882991   -4.623789    2.727637
     37          1           0       -2.425419   -3.026844    3.348617
     38          1           0       -3.921669   -3.227557    2.420581
     39          6           0       -2.117030   -3.258746    1.188083
     40          1           0       -2.139084   -2.180874    0.977893
     41          1           0       -2.619263   -3.766609    0.353642
     42          6           0       -0.644545   -3.733095    1.263426
     43          1           0       -0.605973   -4.817697    1.420924
     44          1           0       -0.162157   -3.270273    2.138272
     45          6           0        0.186326   -3.363774    0.046674
     46          8           0        0.029956   -2.228189   -0.539011
     47          7           0        1.074320   -4.256592   -0.429832
     48          1           0        1.649034   -4.041963   -1.238693
     49          1           0        1.178186   -5.172130   -0.006455
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553854   0.000000
     3  C    2.536319   1.502673   0.000000
     4  C    3.593681   2.638554   1.385037   0.000000
     5  N    3.240817   2.555056   1.403993   2.209972   0.000000
     6  C    4.383970   3.695330   2.263049   2.219888   1.362237
     7  N    4.568417   3.755856   2.275336   1.407994   2.205010
     8  C    8.270345   8.463428   7.335195   7.271589   6.266670
     9  C    8.866638   8.891164   7.614850   7.268539   6.663263
    10  C    8.134242   7.946912   6.569821   6.072430   5.694660
    11  C    7.231058   7.015538   5.634000   4.973730   4.989428
    12  N    8.521550   8.098394   6.653164   6.136090   5.707911
    13  C    7.929446   7.315675   5.823781   5.148841   5.040163
    14  N    7.098187   6.585624   5.111522   4.296192   4.540757
    15  H    1.096525   2.201076   2.805964   3.499553   3.602707
    16  H    1.094625   2.184464   3.475242   4.531792   4.229082
    17  H    1.097350   2.210743   2.830859   4.000750   3.034501
    18  H    2.179803   1.094895   2.123208   2.797509   3.420509
    19  H    2.184410   1.098429   2.145814   3.388957   2.817929
    20  H    4.014567   3.074819   2.221732   1.076854   3.266524
    21  H    3.300807   2.837396   2.152029   3.191005   1.014425
    22  H    5.249338   4.669152   3.296873   3.266811   2.163931
    23  H    8.190170   8.277735   7.148717   7.197745   5.949299
    24  H    7.354779   7.668892   6.625056   6.618629   5.644666
    25  H    9.061538   9.369944   8.310077   8.295689   7.241618
    26  H    9.154535   9.281667   8.042999   7.615674   7.223711
    27  H    9.845873   9.801297   8.490671   8.133034   7.478176
    28  H    6.888170   6.845077   5.568803   4.895922   5.100233
    29  H    9.303214   8.859280   7.429728   6.990923   6.392840
    30  H    8.304761   7.510202   6.021476   5.333583   5.271034
    31  O    6.745212   5.730669   4.545021   3.212380   4.976642
    32  H    7.256340   6.308761   5.235330   3.869950   5.797377
    33  H    6.911727   5.727567   4.597512   3.390261   5.028702
    34  Cu   6.248311   5.544277   4.136340   2.954106   4.114071
    35  C    6.993308   7.199082   6.739304   5.873809   7.485114
    36  H    8.069031   8.277978   7.816634   6.907406   8.554132
    37  H    6.717063   7.121163   6.672516   5.951988   7.291391
    38  H    6.563635   6.781445   6.527562   5.756898   7.437816
    39  C    6.878276   6.790920   6.069700   4.990037   6.737835
    40  H    5.877462   5.737684   4.975759   3.916673   5.648470
    41  H    7.368881   7.106061   6.416042   5.243753   7.196119
    42  C    7.846711   7.764539   6.832836   5.712086   7.232294
    43  H    8.839255   8.781343   7.892974   6.755606   8.324970
    44  H    7.653487   7.747410   6.820139   5.841331   7.083490
    45  C    8.107365   7.786213   6.644570   5.412824   6.886671
    46  O    7.279543   6.806418   5.570722   4.310866   5.762416
    47  N    9.417922   9.044339   7.843900   6.586135   7.997278
    48  H    9.799827   9.305339   8.019413   6.748494   8.072908
    49  H   10.135674   9.846052   8.702429   7.457518   8.894571
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347074   0.000000
     8  C    5.503983   6.180473   0.000000
     9  C    5.649441   6.050653   1.554147   0.000000
    10  C    4.526109   4.776216   2.543569   1.504847   0.000000
    11  C    3.805253   3.750269   3.435719   2.638551   1.387380
    12  N    4.447754   4.743456   3.457789   2.562022   1.402473
    13  C    3.694958   3.744540   4.505764   3.702169   2.264527
    14  N    3.213618   2.955931   4.518998   3.757761   2.276714
    15  H    4.502083   4.467899   8.071748   8.574384   7.860970
    16  H    5.430060   5.599676   9.264719   9.916655   9.218184
    17  H    4.210976   4.692878   7.590739   8.340036   7.736684
    18  H    4.377768   4.126383   9.302234   9.612022   8.589225
    19  H    4.076581   4.360037   8.898344   9.409743   8.478423
    20  H    3.242345   2.182990   8.077267   7.952442   6.718506
    21  H    2.116900   3.179671   6.286566   6.892835   6.079396
    22  H    1.076431   2.166379   4.724486   4.881092   3.799589
    23  H    5.225760   6.079222   1.096883   2.206563   2.826435
    24  H    5.012039   5.663109   1.096368   2.200910   2.821347
    25  H    6.552753   7.244612   1.094978   2.183694   3.480638
    26  H    6.232451   6.473812   2.178895   1.095728   2.130869
    27  H    6.419634   6.851073   2.181507   1.097878   2.142352
    28  H    4.076288   3.881406   3.707936   3.070846   2.224072
    29  H    5.180184   5.594835   3.674599   2.849117   2.151697
    30  H    3.958079   3.973053   5.436629   4.678276   3.299445
    31  O    4.171523   2.916739   8.204726   7.575798   6.127240
    32  H    5.042927   3.738912   8.837621   8.128490   6.711579
    33  H    4.313910   3.186377   8.714912   8.139374   6.662648
    34  Cu   2.997803   1.954661   6.183023   5.574696   4.162829
    35  C    7.198368   6.211586   9.108040   8.708867   7.962366
    36  H    8.211727   7.194878   9.834417   9.340447   8.644505
    37  H    7.041057   6.215416   8.461191   8.174688   7.580392
    38  H    7.327787   6.335905   9.745277   9.453871   8.658347
    39  C    6.247972   5.138248   8.452609   7.898873   6.967634
    40  H    5.211058   4.117436   7.845427   7.411058   6.414649
    41  H    6.703930   5.479215   9.318667   8.691720   7.653282
    42  C    6.499394   5.476791   7.781717   7.018792   6.172768
    43  H    7.585664   6.544230   8.604659   7.759297   6.991792
    44  H    6.371260   5.525388   7.023668   6.343719   5.678175
    45  C    5.938693   4.892264   7.326267   6.381890   5.343685
    46  O    4.766268   3.683814   6.831752   5.983790   4.756212
    47  N    6.939655   5.937134   7.810457   6.657870   5.678742
    48  H    6.920018   5.960912   7.782998   6.534781   5.475028
    49  H    7.872391   6.873657   8.417122   7.241226   6.404509
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209581   0.000000
    13  C    2.218964   1.365300   0.000000
    14  N    1.405340   2.207305   1.348327   0.000000
    15  H    6.857514   8.382805   7.802577   6.828155   0.000000
    16  H    8.319007   9.607556   9.011505   8.186052   1.772857
    17  H    6.982316   8.151451   7.708531   6.970727   1.778061
    18  H    7.550455   8.727137   7.834616   7.034150   2.539376
    19  H    7.663686   8.506665   7.738663   7.168766   3.099695
    20  H    5.509875   6.811077   5.746262   4.798139   3.758960
    21  H    5.555876   6.086312   5.582103   5.227426   3.868009
    22  H    3.371186   3.595713   3.026542   2.855230   5.383473
    23  H    3.793607   3.320950   4.354702   4.605093   8.135539
    24  H    3.273222   3.891602   4.686579   4.411291   7.103290
    25  H    4.413930   4.391474   5.526113   5.562076   8.846669
    26  H    2.873998   3.369084   4.361789   4.163489   8.739169
    27  H    3.455452   2.706861   4.017728   4.375599   9.601393
    28  H    1.077500   3.266567   3.241930   2.180302   6.374271
    29  H    3.191621   1.015044   2.119547   3.182190   9.232375
    30  H    3.268353   2.167211   1.078490   2.171303   8.270503
    31  O    4.988664   5.892005   4.602905   3.863490   6.467448
    32  H    5.517366   6.565681   5.316122   4.499647   6.875052
    33  H    5.625857   6.258085   4.915471   4.390087   6.774594
    34  Cu   2.971383   4.140401   3.014205   1.967633   5.909817
    35  C    6.649222   8.773210   8.159499   6.818940   5.974419
    36  H    7.365241   9.477665   8.894937   7.570827   7.040474
    37  H    6.333270   8.521035   8.052738   6.707327   5.661491
    38  H    7.318697   9.409388   8.716733   7.383383   5.550137
    39  C    5.613125   7.620359   6.887841   5.577380   5.977898
    40  H    5.034063   7.014239   6.233980   4.917196   5.029604
    41  H    6.292463   8.159028   7.296653   6.049051   6.527499
    42  C    4.915924   6.895723   6.317612   5.056102   6.976697
    43  H    5.808814   7.724171   7.189044   5.981963   7.933499
    44  H    4.487871   6.585492   6.198693   4.922997   6.758234
    45  C    4.127840   5.839681   5.154682   4.006565   7.383667
    46  O    3.470545   5.071827   4.200179   3.027691   6.678430
    47  N    4.671791   6.074553   5.475222   4.546382   8.716594
    48  H    4.602295   5.661357   5.022882   4.297508   9.185492
    49  H    5.456995   6.893690   6.396928   5.476980   9.369628
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767809   0.000000
    18  H    2.504521   3.102260   0.000000
    19  H    2.505486   2.556653   1.756837   0.000000
    20  H    4.827094   4.635019   2.838193   3.905863   0.000000
    21  H    4.182841   2.815681   3.850943   2.803151   4.223068
    22  H    6.293516   4.908870   5.417012   4.947949   4.250726
    23  H    9.175276   7.457518   9.171301   8.587013   8.088586
    24  H    8.331357   6.681945   8.501668   8.163420   7.408997
    25  H   10.015349   8.327885  10.230160   9.796818   9.094297
    26  H   10.190739   8.679180   9.944644   9.897290   8.200488
    27  H   10.899060   9.297992  10.532266  10.262785   8.826116
    28  H    7.950553   6.687596   7.331878   7.605336   5.332693
    29  H   10.377089   8.872120   9.528504   9.182676   7.703594
    30  H    9.360167   8.135879   7.978251   7.834560   5.898567
    31  O    7.625811   7.191260   5.560711   6.369863   2.835238
    32  H    8.088869   7.785575   6.013401   7.016695   3.274472
    33  H    7.745283   7.372793   5.525712   6.225074   3.066824
    34  Cu   7.274848   6.421925   5.726338   6.242807   3.122928
    35  C    7.593370   7.533645   6.920917   8.292447   5.295292
    36  H    8.637106   8.613471   7.962425   9.369826   6.288609
    37  H    7.335253   7.133214   6.986342   8.215885   5.547890
    38  H    7.042068   7.224402   6.380731   7.867155   5.083457
    39  C    7.621008   7.392593   6.545206   7.844944   4.401354
    40  H    6.671361   6.377275   5.551478   6.783347   3.391014
    41  H    8.063198   7.985450   6.719095   8.126234   4.486109
    42  C    8.691322   8.196384   7.672351   8.785001   5.314210
    43  H    9.642423   9.218610   8.630984   9.813541   6.289058
    44  H    8.518976   7.881366   7.785404   8.770218   5.611861
    45  C    9.040504   8.399096   7.754449   8.715213   5.108891
    46  O    8.252480   7.551823   6.825499   7.670335   4.103737
    47  N   10.365380   9.679434   9.015183   9.937440   6.295823
    48  H   10.779650  10.025393   9.310103  10.127894   6.524585
    49  H   11.053470  10.412817   9.784607  10.776051   7.117083
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561221   0.000000
    23  H    5.857625   4.330238   0.000000
    24  H    5.677802   4.393659   1.779903   0.000000
    25  H    7.193149   5.783308   1.771251   1.772458   0.000000
    26  H    7.519478   5.592787   3.098742   2.535270   2.503075
    27  H    7.671907   5.559967   2.551898   3.096930   2.498057
    28  H    5.700815   3.866364   4.266939   3.281917   4.586714
    29  H    6.668383   4.236047   3.363772   4.330518   4.473025
    30  H    5.812294   3.336758   5.147012   5.660523   6.445755
    31  O    5.964172   4.725035   8.240915   7.841346   9.262365
    32  H    6.801212   5.619460   8.962222   8.452115   9.867934
    33  H    5.971132   4.870498   8.639432   8.390667   9.793813
    34  Cu   5.043390   3.300580   6.288280   5.824480   7.230573
    35  C    8.304199   7.855425   9.732412   8.310628   9.800749
    36  H    9.382282   8.829943  10.520828   9.077516  10.477806
    37  H    8.029538   7.633834   9.136962   7.613657   9.082404
    38  H    8.239468   8.096841  10.299798   8.895201  10.467965
    39  C    7.643152   6.863315   8.999969   7.764239   9.247149
    40  H    6.556316   5.884953   8.301193   7.123345   8.697607
    41  H    8.148262   7.368643   9.810852   8.677457  10.155763
    42  C    8.117476   6.894697   8.426696   7.223409   8.517578
    43  H    9.212693   7.962034   9.307665   8.086159   9.277091
    44  H    7.889125   6.683632   7.749584   6.422346   7.685284
    45  C    7.802716   6.209337   7.867515   6.935206   8.145999
    46  O    6.698436   5.063380   7.219850   6.443715   7.757381
    47  N    8.901824   7.077777   8.378072   7.579034   8.572226
    48  H    8.968026   6.961330   8.266543   7.675532   8.572682
    49  H    9.791785   8.015607   9.066907   8.181778   9.098198
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756795   0.000000
    28  H    2.974344   4.029249   0.000000
    29  H    3.758521   2.609361   4.224184   0.000000
    30  H    5.385313   4.860341   4.252962   2.562695   0.000000
    31  O    7.819198   8.226436   5.116132   6.720584   4.488844
    32  H    8.262315   8.787356   5.526486   7.413458   5.247223
    33  H    8.481859   8.737549   5.865642   7.004718   4.604276
    34  Cu   5.823155   6.292482   3.133711   5.071143   3.316464
    35  C    8.261502   9.679680   5.760968   9.781827   8.788798
    36  H    8.802795  10.271632   6.469091  10.473275   9.525553
    37  H    7.680573   9.180674   5.357522   9.519388   8.782979
    38  H    9.080843  10.451778   6.467440  10.424208   9.284046
    39  C    7.553860   8.810707   4.867539   8.624817   7.438280
    40  H    7.193029   8.355752   4.341252   8.026298   6.769939
    41  H    8.394374   9.554345   5.665725   9.147131   7.714780
    42  C    6.556839   7.851048   4.170789   7.865717   6.955119
    43  H    7.200498   8.535299   5.074349   8.661497   7.807313
    44  H    5.795559   7.224676   3.594715   7.550212   6.971096
    45  C    6.059973   7.099280   3.670842   6.774524   5.694325
    46  O    5.878316   6.716666   3.210985   6.029293   4.663075
    47  N    6.277601   7.211451   4.377674   6.907506   5.945113
    48  H    6.263955   6.967360   4.543891   6.416842   5.373951
    49  H    6.735126   7.772681   5.069148   7.699383   6.898790
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.975842   0.000000
    33  H    0.973793   1.621068   0.000000
    34  Cu   2.043623   2.677301   2.732310   0.000000
    35  C    5.936773   5.536099   6.792677   5.646921   0.000000
    36  H    6.659504   6.147633   7.529433   6.451595   1.096211
    37  H    6.408388   6.145746   7.280576   5.782991   1.097326
    38  H    6.097163   5.698367   6.862080   6.035650   1.095707
    39  C    4.512550   4.093890   5.410609   4.287996   1.542942
    40  H    3.881807   3.663010   4.747929   3.531236   2.176291
    41  H    4.278444   3.660767   5.114240   4.545433   2.170492
    42  C    4.820602   4.444562   5.787857   4.206532   2.558301
    43  H    5.631330   5.125624   6.583463   5.187128   2.814956
    44  H    5.419694   5.205335   6.387091   4.414558   2.753935
    45  C    3.900103   3.593132   4.857369   3.241183   3.928593
    46  O    2.797251   2.734502   3.748255   1.964980   4.408086
    47  N    4.633969   4.255828   5.519055   4.103108   4.968780
    48  H    4.508480   4.208344   5.301609   4.027705   5.890337
    49  H    5.556955   5.091825   6.443420   5.083529   5.034802
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773477   0.000000
    38  H    1.767088   1.772089   0.000000
    39  C    2.195510   2.194718   2.185576   0.000000
    40  H    3.095616   2.533374   2.520814   1.098396   0.000000
    41  H    2.537747   3.091068   2.501814   1.098387   1.770542
    42  C    2.819200   2.831665   3.511996   1.548837   2.173607
    43  H    2.632472   3.198990   3.810735   2.183538   3.082133
    44  H    3.095528   2.578090   3.770339   2.173597   2.538013
    45  C    4.265667   4.223454   4.746537   2.572800   2.770191
    46  O    4.989504   4.666944   5.037188   2.941845   2.647258
    47  N    5.075899   5.295010   5.843259   3.714574   4.076305
    48  H    6.050582   6.218926   6.714631   4.548177   4.767258
    49  H    4.926367   5.370729   5.973307   3.993296   4.573931
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.174475   0.000000
    43  H    2.509425   1.096656   0.000000
    44  H    3.077113   1.101026   1.762408   0.000000
    45  C    2.850937   1.518957   2.151789   2.122491   0.000000
    46  O    3.190914   2.443046   3.309276   2.879356   1.287257
    47  N    3.807423   2.468940   2.561937   3.016100   1.346371
    48  H    4.563958   3.408299   3.572168   3.908940   2.061946
    49  H    4.065192   2.646841   2.312198   3.164401   2.063192
                   46         47         48         49
    46  O    0.000000
    47  N    2.284083   0.000000
    48  H    2.529969   1.015194   0.000000
    49  H    3.204503   1.014025   1.737063   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.432901   -2.757335    1.865279
      2          6           0        4.361591   -2.660545    0.316084
      3          6           0        2.997026   -2.253542   -0.163851
      4          6           0        2.502514   -1.050469   -0.639668
      5          7           0        1.879573   -3.101191   -0.100725
      6          6           0        0.769485   -2.432631   -0.520750
      7          7           0        1.114893   -1.171677   -0.845245
      8          6           0       -3.812485   -2.813664    2.504840
      9          6           0       -4.356132   -1.598015    1.703582
     10          6           0       -3.445584   -1.199363    0.573738
     11          6           0       -2.287664   -0.435521    0.549457
     12          7           0       -3.603250   -1.650631   -0.744756
     13          6           0       -2.569267   -1.200481   -1.514359
     14          7           0       -1.750271   -0.451196   -0.748982
     15          1           0        4.192869   -1.794936    2.332762
     16          1           0        5.443562   -3.041509    2.175140
     17          1           0        3.741954   -3.513303    2.259338
     18          1           0        5.090963   -1.925167   -0.038925
     19          1           0        4.648619   -3.623036   -0.128630
     20          1           0        3.036733   -0.136355   -0.836187
     21          1           0        1.901056   -4.068983    0.202551
     22          1           0       -0.219926   -2.854497   -0.563159
     23          1           0       -3.702917   -3.699325    1.867069
     24          1           0       -2.838763   -2.586330    2.954514
     25          1           0       -4.506927   -3.066367    3.312842
     26          1           0       -4.482791   -0.744281    2.378649
     27          1           0       -5.353975   -1.834505    1.311514
     28          1           0       -1.816848    0.094523    1.360870
     29          1           0       -4.376275   -2.218332   -1.077114
     30          1           0       -2.457847   -1.402923   -2.567802
     31          8           0        1.234706    1.149169   -2.607825
     32          1           0        1.447220    2.101490   -2.621591
     33          1           0        1.562197    0.682806   -3.397463
     34         29           0       -0.022614    0.379516   -1.192489
     35          6           0        2.356892    3.886634    2.539238
     36          1           0        2.219495    4.949049    2.771774
     37          1           0        1.966842    3.303519    3.383017
     38          1           0        3.434830    3.701386    2.473616
     39          6           0        1.655963    3.502242    1.219536
     40          1           0        1.820789    2.437322    1.006811
     41          1           0        2.097355    4.074698    0.392541
     42          6           0        0.133429    3.780320    1.278360
     43          1           0       -0.048039    4.849979    1.438216
     44          1           0       -0.294631    3.254938    2.146115
     45          6           0       -0.628017    3.310929    0.050719
     46          8           0       -0.318145    2.207858   -0.536004
     47          7           0       -1.619234    4.082377   -0.434124
     48          1           0       -2.151631    3.798045   -1.250413
     49          1           0       -1.846482    4.974799   -0.009639
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1974251      0.1846719      0.1265310
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.7998605173 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12811 LenP2D=   49737.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.73D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998749   -0.000317    0.002386   -0.049945 Ang=  -5.73 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58173179     A.U. after   18 cycles
            NFock= 18  Conv=0.69D-08     -V/T= 2.0684
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12811 LenP2D=   49737.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028500    0.000100234    0.000043321
      3        6          -0.000086662   -0.000174828    0.000986665
      4        6          -0.000016961    0.000268850    0.000203198
      5        7          -0.000203215    0.000545738   -0.001396163
      6        6           0.000134017   -0.000540236    0.001812479
      7        7          -0.000561087    0.000276432   -0.001175440
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000369947   -0.000406348   -0.000425702
     10        6           0.000184111   -0.001554616    0.000158840
     11        6          -0.000056655    0.001788564   -0.000135012
     12        7          -0.000508495    0.001957048    0.000159343
     13        6           0.000376007   -0.001765713   -0.001101778
     14        7          -0.000700641   -0.000327024    0.002242408
     15        1          -0.000019630    0.000232706   -0.000036551
     16        1          -0.000234669    0.000084080   -0.000137352
     17        1           0.000046152    0.000106733    0.000153805
     18        1          -0.000056078   -0.000186453   -0.000118986
     19        1           0.000199073   -0.000017501   -0.000186742
     20        1          -0.000151314   -0.000236064    0.000204692
     21        1           0.000023215    0.000413961   -0.000149642
     22        1           0.000061367    0.000025137    0.000014414
     23        1           0.000072985    0.000123523    0.000066178
     24        1          -0.000021551    0.000042491    0.000112719
     25        1           0.000038118   -0.000010283   -0.000030938
     26        1          -0.000112691    0.000070895    0.000109495
     27        1           0.000096153   -0.000300047    0.000007051
     28        1          -0.000022765    0.000072737    0.000157971
     29        1           0.000092167    0.000164450   -0.000009079
     30        1           0.000066012   -0.000053464   -0.000028507
     31        8           0.002660272   -0.001886325    0.002905399
     32        1           0.000476146   -0.000877359   -0.000290700
     33        1          -0.001838042    0.001975426   -0.001285293
     34       29           0.000472657    0.001381248   -0.001560255
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000078279   -0.000472038    0.000072206
     37        1           0.000084848    0.000105801    0.000359190
     38        1           0.000059791   -0.000010403   -0.000114052
     39        6          -0.000468372    0.000103118   -0.000044368
     40        1           0.000002577   -0.000053284    0.000117411
     41        1          -0.000273670   -0.000068283   -0.000648704
     42        6           0.001677166    0.000063840    0.000719445
     43        1           0.000229958   -0.000132037    0.000383152
     44        1          -0.000251636    0.000075985    0.000332018
     45        6          -0.001910338   -0.002260455   -0.002239355
     46        8          -0.000511987    0.000817780   -0.000693233
     47        7          -0.000655068   -0.000086938    0.000555735
     48        1           0.000517412    0.000541706   -0.000106990
     49        1           0.000238751   -0.000051397    0.000558082
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002905399 RMS     0.000762479

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002553517 RMS     0.000402712
 Search for a local minimum.
 Step number   3 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.05D-03 DEPred=-1.06D-03 R= 9.87D-01
 TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 5.0454D-01 1.2021D+00
 Trust test= 9.87D-01 RLast= 4.01D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00236   0.00365
     Eigenvalues ---    0.00444   0.00627   0.00789   0.00885   0.01275
     Eigenvalues ---    0.01400   0.01420   0.01463   0.01875   0.01879
     Eigenvalues ---    0.01908   0.01965   0.02005   0.02108   0.02199
     Eigenvalues ---    0.02231   0.02259   0.02294   0.02328   0.02414
     Eigenvalues ---    0.02443   0.02574   0.03133   0.03574   0.03684
     Eigenvalues ---    0.03828   0.04050   0.04085   0.04327   0.04767
     Eigenvalues ---    0.05263   0.05334   0.05347   0.05355   0.05360
     Eigenvalues ---    0.05383   0.05448   0.05544   0.05568   0.06547
     Eigenvalues ---    0.08079   0.08437   0.09256   0.09374   0.09541
     Eigenvalues ---    0.09664   0.12042   0.12197   0.12707   0.12813
     Eigenvalues ---    0.12993   0.13269   0.15307   0.15803   0.15982
     Eigenvalues ---    0.15993   0.15996   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16121   0.16166   0.18052
     Eigenvalues ---    0.21904   0.22145   0.22362   0.22512   0.22779
     Eigenvalues ---    0.22826   0.23439   0.23556   0.24194   0.24771
     Eigenvalues ---    0.24863   0.25082   0.27232   0.27356   0.27746
     Eigenvalues ---    0.28354   0.30255   0.31813   0.32055   0.33440
     Eigenvalues ---    0.33636   0.33831   0.33861   0.33883   0.33928
     Eigenvalues ---    0.33944   0.33965   0.34015   0.34047   0.34077
     Eigenvalues ---    0.34122   0.34168   0.34173   0.34187   0.34220
     Eigenvalues ---    0.34240   0.36183   0.36271   0.36345   0.36407
     Eigenvalues ---    0.39583   0.39983   0.42643   0.42997   0.44964
     Eigenvalues ---    0.45095   0.45142   0.45203   0.45317   0.45536
     Eigenvalues ---    0.50187   0.50672   0.51676   0.53053   0.53456
     Eigenvalues ---    0.53760   0.56134   0.706281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-1.67640649D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.92251   -7.70890    5.78639
 Iteration  1 RMS(Cart)=  0.08694199 RMS(Int)=  0.00388692
 Iteration  2 RMS(Cart)=  0.00623874 RMS(Int)=  0.00016059
 Iteration  3 RMS(Cart)=  0.00004603 RMS(Int)=  0.00015684
 Iteration  4 RMS(Cart)=  0.00000020 RMS(Int)=  0.00015684
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00036   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070   0.00041   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00010   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00037   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00017   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00023   0.00000   0.00000   0.00000   4.84352
   X35       -5.43851  -0.00054   0.00000   0.00000   0.00000  -5.43851
   Y35       -6.71216  -0.00072   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00039   0.00000   0.00000   0.00000   4.72043
    R1        2.93636   0.00007   0.00032   0.00100   0.00132   2.93768
    R2        2.07213  -0.00023   0.00070  -0.00061   0.00002   2.07215
    R3        2.06854   0.00020  -0.00055   0.00032  -0.00018   2.06836
    R4        2.07369   0.00015  -0.00021   0.00070   0.00051   2.07420
    R5        2.83964  -0.00037   0.00038  -0.00020   0.00013   2.83977
    R6        2.06905   0.00019  -0.00032   0.00039   0.00007   2.06913
    R7        2.07573   0.00003  -0.00019   0.00014  -0.00005   2.07568
    R8        2.61734   0.00019   0.00067   0.00034   0.00091   2.61825
    R9        2.65316   0.00000  -0.00033  -0.00020  -0.00050   2.65266
   R10        2.66072   0.00021  -0.00031   0.00091   0.00053   2.66125
   R11        2.03496   0.00023  -0.00011   0.00050   0.00039   2.03535
   R12        2.57425   0.00003  -0.00044   0.00027  -0.00013   2.57412
   R13        1.91699   0.00035  -0.00037   0.00050   0.00013   1.91711
   R14        2.54560   0.00033   0.00011   0.00072   0.00083   2.54643
   R15        2.03416   0.00007  -0.00011   0.00012   0.00001   2.03417
   R16        3.69377   0.00070   0.00083   0.00733   0.00809   3.70186
   R17        2.93691   0.00001   0.00034   0.00011   0.00050   2.93741
   R18        2.07281   0.00006  -0.00012   0.00055   0.00040   2.07321
   R19        2.07183   0.00006   0.00016  -0.00009   0.00009   2.07192
   R20        2.06921   0.00000  -0.00039   0.00039  -0.00002   2.06919
   R21        2.84375  -0.00036   0.00025  -0.00203  -0.00175   2.84200
   R22        2.07063   0.00001  -0.00029  -0.00001  -0.00029   2.07033
   R23        2.07469   0.00006   0.00014   0.00015   0.00029   2.07497
   R24        2.62177  -0.00045   0.00090  -0.00201  -0.00108   2.62069
   R25        2.65029   0.00039  -0.00052   0.00131   0.00078   2.65107
   R26        2.65571  -0.00033   0.00101  -0.00111  -0.00008   2.65563
   R27        2.03618   0.00010  -0.00015   0.00027   0.00013   2.03631
   R28        2.58004   0.00021  -0.00125   0.00068  -0.00057   2.57947
   R29        1.91815   0.00015  -0.00016   0.00034   0.00018   1.91833
   R30        2.54797   0.00028   0.00012   0.00054   0.00066   2.54863
   R31        2.03805   0.00001   0.00004   0.00008   0.00013   2.03818
   R32        3.71829  -0.00032   0.00294  -0.00236   0.00061   3.71890
   R33        1.84407   0.00067  -0.00193   0.00150  -0.00042   1.84365
   R34        1.84020   0.00255  -0.00467   0.00456  -0.00011   1.84009
   R35        3.86189  -0.00155  -0.01320  -0.01767  -0.03087   3.83102
   R36        3.71327   0.00025   0.00206   0.00463   0.00666   3.71994
   R37        2.07154   0.00048  -0.00136   0.00161   0.00029   2.07183
   R38        2.07365   0.00036  -0.00030   0.00063   0.00033   2.07398
   R39        2.07059  -0.00005  -0.00008  -0.00001  -0.00015   2.07044
   R40        2.91574  -0.00042   0.00139  -0.00247  -0.00106   2.91468
   R41        2.07567  -0.00007  -0.00002  -0.00032  -0.00034   2.07533
   R42        2.07565   0.00065  -0.00194   0.00137  -0.00057   2.07508
   R43        2.92688   0.00026   0.00133   0.00120   0.00259   2.92947
   R44        2.07238   0.00019  -0.00070   0.00027  -0.00043   2.07195
   R45        2.08064   0.00019  -0.00088   0.00010  -0.00078   2.07986
   R46        2.87041  -0.00028  -0.00097  -0.00167  -0.00263   2.86779
   R47        2.43256   0.00114   0.00014   0.00262   0.00269   2.43525
   R48        2.54427  -0.00056   0.00054  -0.00044   0.00010   2.54438
   R49        1.91844   0.00049  -0.00071   0.00114   0.00043   1.91887
   R50        1.91623   0.00030  -0.00059   0.00078   0.00019   1.91642
    A1        1.93942   0.00012  -0.00067   0.00040  -0.00023   1.93920
    A2        1.91853  -0.00035   0.00161  -0.00229  -0.00071   1.91782
    A3        1.95200   0.00020  -0.00073   0.00250   0.00177   1.95377
    A4        1.88523   0.00008  -0.00024  -0.00022  -0.00045   1.88479
    A5        1.88989  -0.00009  -0.00019   0.00030   0.00014   1.89003
    A6        1.87639   0.00004   0.00023  -0.00077  -0.00060   1.87579
    A7        1.95733   0.00032  -0.00102   0.00196   0.00081   1.95813
    A8        1.91191   0.00000   0.00041   0.00060   0.00101   1.91292
    A9        1.91461   0.00005  -0.00072  -0.00012  -0.00075   1.91386
   A10        1.89595  -0.00017   0.00071  -0.00115  -0.00040   1.89555
   A11        1.92337  -0.00028   0.00080  -0.00150  -0.00067   1.92271
   A12        1.85790   0.00006  -0.00012   0.00010  -0.00003   1.85787
   A13        2.30395  -0.00002   0.00176   0.00069   0.00238   2.30632
   A14        2.14704  -0.00012  -0.00157  -0.00055  -0.00205   2.14498
   A15        1.82937   0.00016  -0.00037   0.00024  -0.00008   1.82929
   A16        1.90419   0.00002   0.00004   0.00076   0.00079   1.90499
   A17        2.24327  -0.00006  -0.00029  -0.00208  -0.00237   2.24089
   A18        2.13571   0.00004   0.00021   0.00136   0.00158   2.13729
   A19        1.91603  -0.00018   0.00015  -0.00063  -0.00040   1.91563
   A20        2.18044   0.00011  -0.00021   0.00059   0.00038   2.18082
   A21        2.18665   0.00007   0.00002   0.00002   0.00005   2.18670
   A22        1.90152   0.00028  -0.00001   0.00145   0.00143   1.90295
   A23        2.17588  -0.00014   0.00024  -0.00012   0.00008   2.17596
   A24        2.20564  -0.00012  -0.00036  -0.00098  -0.00138   2.20426
   A25        1.87351  -0.00026  -0.00023  -0.00147  -0.00163   1.87188
   A26        2.13075   0.00063   0.00536   0.00723   0.01243   2.14318
   A27        2.26065  -0.00038  -0.00520  -0.00510  -0.01018   2.25048
   A28        1.94631   0.00014  -0.00027   0.00091   0.00064   1.94695
   A29        1.93900   0.00012  -0.00005   0.00073   0.00066   1.93966
   A30        1.91677  -0.00013  -0.00034   0.00022  -0.00013   1.91664
   A31        1.89356  -0.00006  -0.00032   0.00016  -0.00016   1.89340
   A32        1.88185  -0.00007   0.00062  -0.00152  -0.00087   1.88098
   A33        1.88437  -0.00003   0.00040  -0.00061  -0.00021   1.88416
   A34        1.96345  -0.00026   0.00146  -0.00233  -0.00084   1.96261
   A35        1.90948  -0.00004   0.00074  -0.00192  -0.00116   1.90832
   A36        1.91087   0.00025  -0.00169   0.00370   0.00197   1.91284
   A37        1.90297   0.00009  -0.00011  -0.00090  -0.00101   1.90196
   A38        1.91653   0.00005  -0.00088   0.00154   0.00065   1.91718
   A39        1.85749  -0.00008   0.00043   0.00000   0.00043   1.85792
   A40        2.29694  -0.00024   0.00261  -0.00152   0.00113   2.29807
   A41        2.15626   0.00006  -0.00262   0.00098  -0.00168   2.15458
   A42        1.82815   0.00017  -0.00026   0.00042   0.00020   1.82836
   A43        1.90623   0.00012  -0.00040   0.00049   0.00023   1.90646
   A44        2.24252  -0.00016   0.00009  -0.00111  -0.00089   2.24163
   A45        2.13432   0.00004  -0.00013   0.00067   0.00066   2.13498
   A46        1.91634  -0.00027   0.00030  -0.00051  -0.00004   1.91630
   A47        2.18145   0.00012  -0.00032   0.00001  -0.00021   2.18124
   A48        2.18535   0.00015  -0.00039   0.00041   0.00013   2.18547
   A49        1.89997  -0.00008   0.00054  -0.00066  -0.00009   1.89988
   A50        2.17359   0.00000   0.00054   0.00050   0.00100   2.17459
   A51        2.20934   0.00008  -0.00092   0.00025  -0.00072   2.20862
   A52        1.87381   0.00007  -0.00061   0.00055  -0.00006   1.87375
   A53        2.14041   0.00111   0.01148   0.00746   0.01897   2.15938
   A54        2.26530  -0.00116  -0.01019  -0.00725  -0.01754   2.24775
   A55        1.96351   0.00014   0.00199   0.00592   0.00795   1.97146
   A56        2.10748  -0.00027   0.00329  -0.00011   0.00322   2.11070
   A57        2.19955   0.00018  -0.00182   0.00301   0.00122   2.20077
   A58        1.70710  -0.00053  -0.00288  -0.00292  -0.00588   1.70123
   A59        1.63471   0.00053   0.00744   0.00758   0.01491   1.64962
   A60        2.44429   0.00038  -0.00209   0.00820   0.00589   2.45018
   A61        2.59695   0.00046   0.00902   0.00996   0.01880   2.61575
   A62        1.75735   0.00051   0.00169   0.00046   0.00248   1.75983
   A63        1.54428  -0.00103  -0.01138  -0.01636  -0.02762   1.51666
   A64        1.88320  -0.00006   0.00069   0.00060   0.00126   1.88446
   A65        1.87535   0.00003   0.00045  -0.00090  -0.00045   1.87489
   A66        1.94545   0.00001  -0.00076  -0.00038  -0.00118   1.94427
   A67        1.88168   0.00002   0.00033   0.00047   0.00084   1.88252
   A68        1.94317   0.00022  -0.00034   0.00215   0.00181   1.94497
   A69        1.93218  -0.00021  -0.00029  -0.00195  -0.00222   1.92996
   A70        1.91666  -0.00002   0.00232  -0.00188   0.00037   1.91703
   A71        1.90878   0.00030  -0.00073   0.00427   0.00352   1.91230
   A72        1.94911  -0.00040  -0.00070  -0.00261  -0.00317   1.94594
   A73        1.87462  -0.00011  -0.00045  -0.00080  -0.00124   1.87338
   A74        1.90597   0.00008   0.00108  -0.00267  -0.00162   1.90435
   A75        1.90716   0.00017  -0.00154   0.00378   0.00222   1.90937
   A76        1.92125   0.00052  -0.00388   0.00327  -0.00054   1.92070
   A77        1.90333   0.00002   0.00029  -0.00291  -0.00258   1.90075
   A78        1.98953  -0.00127  -0.00155  -0.00718  -0.00886   1.98067
   A79        1.86107  -0.00027   0.00201   0.00038   0.00234   1.86341
   A80        1.91375   0.00047  -0.00135   0.00582   0.00453   1.91828
   A81        1.86986   0.00059   0.00495   0.00092   0.00588   1.87574
   A82        2.10890  -0.00069   0.00342  -0.00556  -0.00165   2.10725
   A83        2.07492  -0.00007  -0.00067   0.00208   0.00219   2.07712
   A84        2.09912   0.00077  -0.00464   0.00309  -0.00069   2.09843
   A85        2.11200  -0.00022  -0.00228  -0.00180  -0.00299   2.10900
   A86        2.11591  -0.00006   0.00072   0.00065   0.00245   2.11835
   A87        2.05506   0.00030  -0.00272   0.00118  -0.00047   2.05459
   A88        2.98128  -0.00030  -0.08260  -0.02566  -0.10819   2.87309
   A89        3.08677  -0.00032  -0.02761  -0.03460  -0.06267   3.02410
    D1       -1.04160  -0.00007  -0.00060   0.00961   0.00902  -1.03258
    D2        1.06492  -0.00007  -0.00009   0.00986   0.00974   1.07466
    D3        3.09831   0.00003  -0.00040   0.01026   0.00985   3.10816
    D4       -3.12756  -0.00002  -0.00092   0.01112   0.01018  -3.11738
    D5       -1.02104  -0.00002  -0.00041   0.01137   0.01090  -1.01014
    D6        1.01235   0.00008  -0.00073   0.01177   0.01102   1.02336
    D7        1.07269   0.00003  -0.00181   0.01201   0.01027   1.08296
    D8       -3.10396   0.00003  -0.00130   0.01226   0.01098  -3.09298
    D9       -1.07058   0.00013  -0.00161   0.01266   0.01110  -1.05948
   D10        1.80650   0.00020   0.00089   0.01660   0.01741   1.82391
   D11       -1.24128  -0.00009   0.00300   0.01030   0.01325  -1.22803
   D12       -0.30923   0.00010   0.00055   0.01536   0.01589  -0.29334
   D13        2.92617  -0.00019   0.00265   0.00907   0.01173   2.93790
   D14       -2.33837   0.00028  -0.00017   0.01674   0.01653  -2.32184
   D15        0.89703  -0.00001   0.00194   0.01044   0.01237   0.90940
   D16       -3.05086  -0.00026   0.00587  -0.01455  -0.00863  -3.05949
   D17        0.08569  -0.00008  -0.00277  -0.00708  -0.00986   0.07583
   D18        0.00940  -0.00002   0.00397  -0.00913  -0.00513   0.00427
   D19       -3.13724   0.00016  -0.00467  -0.00166  -0.00636   3.13959
   D20        3.06993  -0.00024  -0.00682   0.00221  -0.00469   3.06524
   D21       -0.08292   0.00005  -0.00198   0.00022  -0.00180  -0.08472
   D22        0.00040  -0.00046  -0.00535  -0.00266  -0.00803  -0.00763
   D23        3.13073  -0.00017  -0.00051  -0.00464  -0.00514   3.12559
   D24       -0.01597   0.00049  -0.00123   0.01780   0.01651   0.00053
   D25        2.93938   0.00038  -0.00199   0.02032   0.01823   2.95761
   D26        3.13029   0.00032   0.00678   0.01089   0.01766  -3.13523
   D27       -0.19754   0.00020   0.00602   0.01341   0.01938  -0.17815
   D28       -0.01048   0.00078   0.00478   0.01396   0.01876   0.00828
   D29       -3.13447   0.00008   0.00220  -0.00688  -0.00464  -3.13911
   D30       -3.14076   0.00050  -0.00007   0.01596   0.01586  -3.12491
   D31        0.01844  -0.00020  -0.00265  -0.00489  -0.00755   0.01089
   D32        0.01604  -0.00078  -0.00220  -0.01927  -0.02141  -0.00537
   D33       -2.92073  -0.00079  -0.00285  -0.02386  -0.02661  -2.94734
   D34        3.13965  -0.00006   0.00047   0.00203   0.00249  -3.14105
   D35        0.20287  -0.00008  -0.00018  -0.00256  -0.00271   0.20017
   D36       -2.82078   0.00023   0.00639   0.01712   0.02340  -2.79738
   D37        0.82852  -0.00028  -0.00537   0.00447  -0.00084   0.82767
   D38       -0.77732   0.00066   0.00367   0.02006   0.02389  -0.75343
   D39        0.08962   0.00013   0.00636   0.02115   0.02735   0.11697
   D40       -2.54427  -0.00037  -0.00539   0.00851   0.00311  -2.54115
   D41        2.13308   0.00057   0.00365   0.02409   0.02784   2.16093
   D42       -1.05569  -0.00011   0.00423  -0.00610  -0.00184  -1.05753
   D43        3.10971  -0.00003   0.00286  -0.00206   0.00080   3.11052
   D44        1.08034  -0.00005   0.00289  -0.00307  -0.00017   1.08018
   D45        1.05905   0.00000   0.00361  -0.00476  -0.00114   1.05791
   D46       -1.05873   0.00009   0.00223  -0.00073   0.00150  -1.05722
   D47       -3.08809   0.00006   0.00226  -0.00173   0.00053  -3.08756
   D48       -3.14066  -0.00004   0.00385  -0.00492  -0.00107   3.14145
   D49        1.02475   0.00005   0.00248  -0.00089   0.00157   1.02632
   D50       -1.00462   0.00002   0.00251  -0.00189   0.00060  -1.00402
   D51       -1.41624   0.00010  -0.02292  -0.01324  -0.03620  -1.45244
   D52        1.64995  -0.00008  -0.02743  -0.01555  -0.04301   1.60695
   D53        0.70525  -0.00006  -0.02107  -0.01784  -0.03892   0.66633
   D54       -2.51174  -0.00024  -0.02558  -0.02014  -0.04573  -2.55747
   D55        2.73410  -0.00007  -0.02111  -0.01749  -0.03861   2.69549
   D56       -0.48289  -0.00026  -0.02563  -0.01979  -0.04542  -0.52831
   D57        3.05701   0.00067   0.00010   0.00740   0.00743   3.06443
   D58       -0.06853   0.00004   0.00362   0.00378   0.00733  -0.06120
   D59       -0.01962   0.00083   0.00407   0.00935   0.01337  -0.00625
   D60        3.13803   0.00020   0.00759   0.00573   0.01328  -3.13188
   D61       -3.06087  -0.00077  -0.00194  -0.00990  -0.01187  -3.07275
   D62        0.09135  -0.00008  -0.00318  -0.00014  -0.00336   0.08799
   D63        0.02244  -0.00093  -0.00533  -0.01176  -0.01707   0.00537
   D64       -3.10851  -0.00023  -0.00657  -0.00201  -0.00856  -3.11708
   D65        0.01009  -0.00045  -0.00137  -0.00374  -0.00510   0.00498
   D66       -3.04773  -0.00063  -0.00960  -0.01203  -0.02171  -3.06944
   D67        3.13681   0.00013  -0.00461  -0.00041  -0.00503   3.13178
   D68        0.07900  -0.00005  -0.01283  -0.00870  -0.02164   0.05736
   D69       -0.01700   0.00069   0.00466   0.00989   0.01455  -0.00245
   D70       -3.13447   0.00057  -0.00191   0.00635   0.00441  -3.13007
   D71        3.11392  -0.00001   0.00590   0.00011   0.00601   3.11994
   D72       -0.00355  -0.00013  -0.00067  -0.00343  -0.00413  -0.00768
   D73        0.00425  -0.00014  -0.00203  -0.00375  -0.00577  -0.00152
   D74        3.05401   0.00021   0.00817   0.00634   0.01439   3.06840
   D75        3.12110  -0.00003   0.00473  -0.00011   0.00465   3.12575
   D76       -0.11233   0.00033   0.01493   0.00998   0.02482  -0.08752
   D77        1.56356  -0.00022  -0.02497  -0.02898  -0.05406   1.50950
   D78       -2.79035   0.00027  -0.00718  -0.01092  -0.01814  -2.80849
   D79       -0.95704  -0.00063  -0.02196  -0.03701  -0.05894  -1.01598
   D80       -1.47390  -0.00055  -0.03589  -0.03995  -0.07592  -1.54981
   D81        0.45538  -0.00006  -0.01810  -0.02189  -0.04000   0.41538
   D82        2.28869  -0.00096  -0.03289  -0.04797  -0.08080   2.20789
   D83       -2.37471  -0.00045  -0.01108  -0.03761  -0.04850  -2.42320
   D84        1.96033  -0.00065  -0.02577  -0.05245  -0.07834   1.88199
   D85        0.06980  -0.00013  -0.01369  -0.03023  -0.04400   0.02581
   D86        0.95031  -0.00081  -0.10440  -0.10160  -0.20581   0.74449
   D87       -0.99784  -0.00101  -0.11909  -0.11644  -0.23565  -1.23349
   D88       -2.88837  -0.00048  -0.10701  -0.09422  -0.20131  -3.08968
   D89        0.01198  -0.00052   0.00231   0.00298   0.00555   0.01753
   D90       -3.03504   0.00041   0.07542   0.00460   0.08004  -2.95501
   D91        1.95579  -0.00068  -0.04077  -0.01131  -0.05214   1.90365
   D92       -1.09124   0.00025   0.03235  -0.00968   0.02234  -1.06890
   D93       -1.70388  -0.00037  -0.03242  -0.00368  -0.03587  -1.73974
   D94        1.53228   0.00056   0.04069  -0.00205   0.03862   1.57090
   D95        3.12970   0.00000   0.00193  -0.01173  -0.00978   3.11992
   D96        1.07670  -0.00003   0.00157  -0.01218  -0.01057   1.06613
   D97       -1.03646  -0.00019   0.00443  -0.01812  -0.01367  -1.05013
   D98       -1.04966   0.00007   0.00206  -0.00975  -0.00774  -1.05740
   D99       -3.10266   0.00004   0.00170  -0.01020  -0.00853  -3.11119
   D100       1.06737  -0.00011   0.00456  -0.01614  -0.01163   1.05573
   D101       1.04326   0.00009   0.00206  -0.00904  -0.00697   1.03629
   D102      -1.00974   0.00007   0.00170  -0.00949  -0.00776  -1.01750
   D103      -3.12290  -0.00009   0.00456  -0.01543  -0.01086  -3.13376
   D104       1.06967   0.00014  -0.00206  -0.00589  -0.00792   1.06175
   D105      -0.96636   0.00016  -0.00243  -0.00651  -0.00894  -0.97530
   D106      -3.05486   0.00022  -0.00794  -0.00095  -0.00887  -3.06373
   D107      -3.09030  -0.00010   0.00114  -0.01178  -0.01062  -3.10091
   D108       1.15685  -0.00008   0.00077  -0.01241  -0.01164   1.14522
   D109      -0.93165  -0.00001  -0.00474  -0.00685  -0.01157  -0.94321
   D110      -1.04443  -0.00009   0.00033  -0.01211  -0.01178  -1.05621
   D111      -3.08047  -0.00007  -0.00005  -0.01274  -0.01280  -3.09327
   D112       1.11422  -0.00001  -0.00556  -0.00717  -0.01273   1.10149
   D113       0.66737   0.00027   0.03945   0.00049   0.04007   0.70743
   D114      -2.45069  -0.00042   0.02712   0.01959   0.04653  -2.40416
   D115       2.83006   0.00040   0.03220   0.00407   0.03640   2.86646
   D116      -0.28800  -0.00029   0.01988   0.02317   0.04286  -0.24514
   D117      -1.43992   0.00063   0.03656   0.00799   0.04473  -1.39519
   D118       1.72520  -0.00006   0.02423   0.02709   0.05120   1.77640
   D119      -3.13703   0.00075  -0.01770  -0.00622  -0.02403   3.12212
   D120       0.02751  -0.00007   0.01587  -0.00821   0.00760   0.03510
   D121       0.02795   0.00008  -0.03054   0.01289  -0.01759   0.01037
   D122      -3.09069  -0.00073   0.00303   0.01090   0.01404  -3.07665
         Item               Value     Threshold  Converged?
 Maximum Force            0.002554     0.000450     NO 
 RMS     Force            0.000402     0.000300     NO 
 Maximum Displacement     0.357579     0.001800     NO 
 RMS     Displacement     0.089245     0.001200     NO 
 Predicted change in Energy=-6.222398D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -3.984077    3.176787    0.280520
      3          6           0       -2.683172    2.577009   -0.173510
      4          6           0       -2.354624    1.315309   -0.642369
      5          7           0       -1.459026    3.258920   -0.090354
      6          6           0       -0.446319    2.436645   -0.482516
      7          7           0       -0.960999    1.241006   -0.830859
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.449120    0.949989    1.845392
     10          6           0        3.521674    0.665329    0.696224
     11          6           0        2.258976    0.093736    0.650261
     12          7           0        3.786765    1.053026   -0.625711
     13          6           0        2.725946    0.733033   -1.422882
     14          7           0        1.775139    0.145490   -0.668104
     15          1           0       -3.954985    2.330101    2.312528
     16          1           0       -5.031727    3.724497    2.117490
     17          1           0       -3.285160    3.975046    2.222409
     18          1           0       -4.803702    2.544564   -0.076399
     19          1           0       -4.128038    4.162860   -0.181455
     20          1           0       -3.010197    0.484710   -0.843332
     21          1           0       -1.349342    4.221843    0.209551
     22          1           0        0.593102    2.715189   -0.509480
     23          1           0        4.193481    3.142271    1.880863
     24          1           0        3.097092    2.268245    2.977427
     25          1           0        4.811103    2.451031    3.389720
     26          1           0        4.387719    0.126319    2.565167
     27          1           0        5.487442    0.974851    1.489108
     28          1           0        1.683195   -0.324602    1.459349
     29          1           0        4.646673    1.489508   -0.942802
     30          1           0        2.680834    0.915983   -2.484852
     31          8           0       -1.327957   -1.039122   -2.630621
     32          1           0       -1.622901   -1.967443   -2.685922
     33          1           0       -1.705245   -0.478361   -3.331593
     34         29           0       -0.027718   -0.442573   -1.194168
     35          6           0       -2.877938   -3.551925    2.497945
     36          1           0       -2.821528   -4.596357    2.826569
     37          1           0       -2.477425   -2.921742    3.302291
     38          1           0       -3.937835   -3.304095    2.373032
     39          6           0       -2.111231   -3.335339    1.177266
     40          1           0       -2.202827   -2.287752    0.860634
     41          1           0       -2.555848   -3.955832    0.387900
     42          6           0       -0.609801   -3.690799    1.327256
     43          1           0       -0.499136   -4.746191    1.603036
     44          1           0       -0.184381   -3.100572    2.153091
     45          6           0        0.209275   -3.392652    0.084987
     46          8           0        0.005576   -2.317673   -0.595914
     47          7           0        1.132081   -4.286152   -0.318681
     48          1           0        1.683811   -4.122702   -1.155319
     49          1           0        1.267840   -5.163211    0.172016
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554554   0.000000
     3  C    2.537650   1.502741   0.000000
     4  C    3.603574   2.640443   1.385517   0.000000
     5  N    3.233676   2.553464   1.403728   2.210076   0.000000
     6  C    4.378235   3.694018   2.262454   2.219138   1.362168
     7  N    4.577690   3.757846   2.276596   1.408275   2.206435
     8  C    8.270345   8.458651   7.331288   7.282621   6.246763
     9  C    8.831729   8.861505   7.588988   7.253505   6.632078
    10  C    8.110195   7.925688   6.550654   6.061780   5.670343
    11  C    7.188277   6.972633   5.591964   4.944535   4.938667
    12  N    8.526805   8.106640   6.662364   6.147010   5.715846
    13  C    7.954346   7.341520   5.849763   5.173048   5.066529
    14  N    7.092328   6.577022   5.102298   4.292328   4.526264
    15  H    1.096535   2.201540   2.803365   3.510324   3.586971
    16  H    1.094530   2.184494   3.475790   4.537388   4.225581
    17  H    1.097620   2.212834   2.838542   4.018339   3.032569
    18  H    2.181195   1.094935   2.123001   2.798102   3.420141
    19  H    2.184456   1.098402   2.145373   3.386146   2.819403
    20  H    4.026121   3.075510   2.221108   1.077060   3.266397
    21  H    3.288233   2.835314   2.152049   3.191284   1.014492
    22  H    5.242472   4.667734   3.296353   3.265947   2.163917
    23  H    8.257370   8.332751   7.199188   7.251355   5.987498
    24  H    7.325033   7.631625   6.590537   6.613033   5.581301
    25  H    9.050260   9.356764   8.299194   8.300315   7.216516
    26  H    9.058926   9.198474   7.968922   7.560500   7.144886
    27  H    9.836150   9.798922   8.490591   8.133701   7.480981
    28  H    6.807156   6.765156   5.490968   4.838441   5.011662
    29  H    9.317885   8.878810   7.449905   7.009904   6.413816
    30  H    8.353692   7.561717   6.072386   5.376806   5.325543
    31  O    6.800444   5.770928   4.577161   3.248159   4.994327
    32  H    7.358578   6.390464   5.299852   3.935478   5.837696
    33  H    6.819544   5.621436   4.501679   3.297101   4.953132
    34  Cu   6.282648   5.561227   4.148621   2.968017   4.119235
    35  C    6.993308   7.170500   6.688679   5.815961   7.422952
    36  H    8.062968   8.261698   7.776683   6.870177   8.489419
    37  H    6.594855   6.970878   6.508439   5.790339   7.123746
    38  H    6.635446   6.810475   6.530424   5.739172   7.435451
    39  C    6.954063   6.835165   6.091598   4.999884   6.746591
    40  H    5.975043   5.776726   4.996607   3.906931   5.676547
    41  H    7.556498   7.274999   6.558155   5.374651   7.313302
    42  C    7.819705   7.723025   6.770271   5.655524   7.143486
    43  H    8.809679   8.755994   7.845723   6.725062   8.238371
    44  H    7.497243   7.572942   6.625100   5.659025   6.863010
    45  C    8.134866   7.796151   6.638518   5.409947   6.859839
    46  O    7.352832   6.846499   5.600509   4.332581   5.787835
    47  N    9.447358   9.068052   7.853675   6.605926   7.980857
    48  H    9.855153   9.352493   8.057332   6.792940   8.093201
    49  H   10.144237   9.856468   8.697177   7.467041   8.856462
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347513   0.000000
     8  C    5.484212   6.192612   0.000000
     9  C    5.620909   6.042880   1.554413   0.000000
    10  C    4.502439   4.770508   2.542313   1.503920   0.000000
    11  C    3.753801   3.725343   3.450059   2.637847   1.386809
    12  N    4.455772   4.755911   3.434645   2.560405   1.402887
    13  C    3.721538   3.768566   4.497090   3.701083   2.264592
    14  N    3.196672   2.951796   4.526311   3.757000   2.276402
    15  H    4.487132   4.475596   8.071016   8.529473   7.828431
    16  H    5.426284   5.606364   9.266784   9.882226   9.194519
    17  H    4.212163   4.711597   7.595002   8.313375   7.721169
    18  H    4.377598   4.127328   9.301797   9.583876   8.569735
    19  H    4.077439   4.357648   8.885390   9.380740   8.457017
    20  H    3.242485   2.184342   8.098013   7.942741   6.713285
    21  H    2.116917   3.180983   6.253753   6.855885   6.050821
    22  H    1.076434   2.166041   4.691145   4.850796   3.772556
    23  H    5.254636   6.126737   1.097096   2.207422   2.826647
    24  H    4.955333   5.659185   1.096414   2.201655   2.820195
    25  H    6.529540   7.252214   1.094969   2.183829   3.479408
    26  H    6.163919   6.433064   2.178158   1.095573   2.129205
    27  H    6.421344   6.858242   2.183304   1.098029   2.142128
    28  H    3.991260   3.832486   3.733322   3.069845   2.223135
    29  H    5.200720   5.614292   3.634969   2.846776   2.152045
    30  H    4.012586   4.013014   5.423055   4.677499   3.299861
    31  O    4.180024   2.927932   8.223793   7.574026   6.123069
    32  H    5.063135   3.764773   8.862357   8.118722   6.696047
    33  H    4.266075   3.124707   8.731256   8.168082   6.697165
    34  Cu   2.995258   1.958940   6.221314   5.587507   4.171236
    35  C    7.117505   6.142294   9.108040   8.624316   7.873148
    36  H    8.127409   7.135346   9.773619   9.197118   8.512340
    37  H    6.867493   6.058956   8.431954   8.067830   7.459749
    38  H    7.300749   6.307489   9.802869   9.418951   8.614655
    39  C    6.232384   5.128210   8.500567   7.864390   6.925776
    40  H    5.216253   4.105535   7.981458   7.463318   6.443418
    41  H    6.787599   5.571000   9.389589   8.675306   7.641104
    42  C    6.391210   5.394766   7.717285   6.884624   6.036815
    43  H    7.479669   6.479482   8.464614   7.549201   6.802482
    44  H    6.138063   5.325073   6.903093   6.162066   5.480814
    45  C    5.893434   4.866118   7.323277   6.319323   5.273785
    46  O    4.777092   3.695086   6.931437   6.031805   4.788619
    47  N    6.907546   5.932351   7.771127   6.565298   5.590828
    48  H    6.929296   5.989128   7.797851   6.510253   5.452631
    49  H    7.818220   6.854742   8.325360   7.091681   6.271080
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209634   0.000000
    13  C    2.219163   1.364997   0.000000
    14  N    1.405298   2.207274   1.348677   0.000000
    15  H    6.810122   8.378476   7.819127   6.818432   0.000000
    16  H    8.275840   9.613933   9.036846   8.179380   1.772499
    17  H    6.947924   8.164687   7.741588   6.973320   1.778379
    18  H    7.511059   8.736279   7.860678   7.027576   2.544265
    19  H    7.618626   8.515430   7.764145   7.157066   3.099823
    20  H    5.490706   6.824151   5.770691   4.800544   3.775916
    21  H    5.500495   6.092509   5.607549   5.210501   3.845851
    22  H    3.315441   3.602191   3.051601   2.832972   5.366294
    23  H    3.814479   3.288354   4.344286   4.618041   8.200210
    24  H    3.293422   3.864584   4.675185   4.420808   7.083622
    25  H    4.424345   4.373484   5.519107   5.567632   8.832851
    26  H    2.863473   3.376630   4.362812   4.156920   8.632565
    27  H    3.450075   2.714934   4.020451   4.372938   9.574661
    28  H    1.077568   3.266548   3.242403   2.180710   6.290027
    29  H    3.191728   1.015138   2.119416   3.182381   9.235382
    30  H    3.268484   2.167550   1.078557   2.171293   8.309553
    31  O    4.991356   5.878532   4.586207   3.857977   6.533579
    32  H    5.517929   6.529333   5.272600   4.481379   6.992281
    33  H    5.647787   6.311032   4.974545   4.426786   6.693645
    34  Cu   2.986388   4.136453   3.002836   1.967957   5.950467
    35  C    6.564500   8.682227   8.070766   6.733934   5.982694
    36  H    7.248780   9.354320   8.788328   7.471761   7.037385
    37  H    6.209659   8.394526   7.922103   6.576949   5.544787
    38  H    7.274177   9.361966   8.666795   7.333909   5.634547
    39  C    5.579874   7.569335   6.834523   5.534025   6.065101
    40  H    5.061959   7.017495   6.215496   4.907334   5.148069
    41  H    6.296853   8.145232   7.291209   6.057511   6.721214
    42  C    4.796969   6.756312   6.185528   4.938270   6.957891
    43  H    5.651536   7.547660   7.041252   5.853114   7.906970
    44  H    4.293262   6.383112   5.996175   4.726075   6.613250
    45  C    4.083591   5.750442   5.062468   3.941767   7.419764
    46  O    3.527840   5.065560   4.170263   3.033767   6.763643
    47  N    4.625167   5.970632   5.380696   4.491667   8.750789
    48  H    4.622692   5.611690   4.973509   4.296880   9.244492
    49  H    5.370900   6.754477   6.279767   5.398654   9.381333
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767563   0.000000
    18  H    2.501476   3.104314   0.000000
    19  H    2.508777   2.554266   1.756827   0.000000
    20  H    4.832108   4.653688   2.836873   3.900826   0.000000
    21  H    4.177025   2.803550   3.850667   2.806691   4.222933
    22  H    6.289545   4.908296   5.416841   4.948991   4.250913
    23  H    9.246591   7.532611   9.226994   8.633796   8.147198
    24  H    8.302882   6.649538   8.474948   8.109907   7.421467
    25  H   10.006077   8.320740  10.220920   9.777110   9.108121
    26  H   10.093228   8.590882   9.864482   9.816094   8.153248
    27  H   10.890745   9.300400  10.527224  10.267017   8.825552
    28  H    7.868833   6.614664   7.257443   7.523296   5.290109
    29  H   10.393843   8.894404   9.548475   9.204456   7.723158
    30  H    9.410255   8.192024   8.029396   7.887242   5.938722
    31  O    7.678185   7.247373   5.607821   6.395271   2.889013
    32  H    8.190912   7.884668   6.106170   7.080161   3.366420
    33  H    7.643429   7.292181   5.416161   6.110174   2.970160
    34  Cu   7.305591   6.465236   5.743033   6.248858   3.142948
    35  C    7.598017   7.543012   6.892241   8.261951   5.241759
    36  H    8.638540   8.605168   7.959208   9.353024   6.270646
    37  H    7.218081   7.027393   6.834296   8.065519   5.392026
    38  H    7.117795   7.309895   6.399707   7.894112   5.055744
    39  C    7.697701   7.477443   6.587438   7.882679   4.414037
    40  H    6.762359   6.499886   5.567213   6.811959   3.352892
    41  H    8.252811   8.172890   6.893733   8.289095   4.630418
    42  C    8.669747   8.168477   7.644528   8.736942   5.282823
    43  H    9.620893   9.176356   8.631622   9.783891   6.297020
    44  H    8.371356   7.725542   7.627340   8.588363   5.460589
    45  C    9.069343   8.429865   7.772163   8.716022   5.124521
    46  O    8.321346   7.640039   6.858600   7.697782   4.124251
    47  N   10.397017   9.706521   9.052674   9.953567   6.339941
    48  H   10.834586  10.083314   9.365059  10.167425   6.584777
    49  H   11.066199  10.413532   9.815046  10.780355   7.157621
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561269   0.000000
    23  H    5.889112   4.342679   0.000000
    24  H    5.590031   4.316045   1.780012   0.000000
    25  H    7.155440   5.750223   1.770853   1.772352   0.000000
    26  H    7.432100   5.527641   3.098704   2.534468   2.502685
    27  H    7.676056   5.565760   2.554509   3.098667   2.499774
    28  H    5.606107   3.782184   4.300978   3.320621   4.605896
    29  H    6.689227   4.256935   3.303042   4.286704   4.440980
    30  H    5.867780   3.390850   5.128735   5.642551   6.434672
    31  O    5.978694   4.720653   8.265821   7.872099   9.279748
    32  H    6.838557   5.619129   8.988603   8.502524   9.891044
    33  H    5.895616   4.842054   8.664504   8.391068   9.809188
    34  Cu   5.047167   3.290240   6.334464   5.874962   7.266303
    35  C    8.246503   7.769777   9.756946   8.354954   9.795513
    36  H    9.315405   8.731989  10.487663   9.065075  10.403839
    37  H    7.865647   7.465435   9.126538   7.623434   9.055218
    38  H    8.247465   8.066601  10.388270   8.994802  10.521361
    39  C    7.656889   6.838671   9.066635   7.859221   9.289550
    40  H    6.597512   5.892695   8.452146   7.302538   8.834453
    41  H    8.268121   7.431265   9.907847   8.797756  10.214244
    42  C    8.025340   6.771799   8.370713   7.209322   8.447605
    43  H    9.115387   7.831213   9.182900   8.001507   9.120903
    44  H    7.665001   6.443357   7.629736   6.346006   7.569968
    45  C    7.773374   6.148694   7.861570   6.982224   8.139208
    46  O    6.726800   5.067777   7.313272   6.584594   7.856138
    47  N    8.878202   7.024649   8.330164   7.595112   8.525086
    48  H    8.983001   6.954387   8.264180   7.740876   8.582034
    49  H    9.743218   7.936555   8.969981   8.151260   8.993610
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757072   0.000000
    28  H    2.956452   4.020168   0.000000
    29  H    3.772425   2.624109   4.224159   0.000000
    30  H    5.388851   4.865477   4.253358   2.563469   0.000000
    31  O    7.811748   8.214494   5.128882   6.703649   4.462521
    32  H    8.251383   8.754710   5.550898   7.368618   5.184275
    33  H    8.500684   8.779847   5.870119   7.065811   4.679621
    34  Cu   5.826862   6.294922   3.159476   5.064193   3.293599
    35  C    8.143940   9.564989   5.683153   9.688888   8.700024
    36  H    8.622368  10.092875   6.356864  10.345044   9.427252
    37  H    7.547465   9.050424   5.239498   9.393227   8.650249
    38  H    9.006636  10.388769   6.427144  10.376279   9.231190
    39  C    7.493043   8.741556   4.851987   8.569895   7.378939
    40  H    7.222774   8.377338   4.394723   8.027187   6.730998
    41  H    8.343714   9.498357   5.683601   9.126818   7.707796
    42  C    6.409213   7.679248   4.075115   7.721351   6.825166
    43  H    6.967668   8.281450   4.932916   8.476118   7.673542
    44  H    5.611304   7.015662   3.416889   7.347957   6.771462
    45  C    5.999487   6.993259   3.670728   6.677001   5.592586
    46  O    5.930321   6.725985   3.318259   6.012881   4.602350
    47  N    6.195616   7.065085   4.377100   6.789708   5.844069
    48  H    6.261574   6.888080   4.611079   6.349852   5.305663
    49  H    6.590898   7.564098   5.024130   7.544403   6.783222
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.975618   0.000000
    33  H    0.973736   1.625127   0.000000
    34  Cu   2.027286   2.663675   2.717345   0.000000
    35  C    5.917669   5.564008   6.693693   5.605668   0.000000
    36  H    6.683233   6.223782   7.491792   6.420718   1.096365
    37  H    6.329691   6.123692   7.111596   5.689067   1.097503
    38  H    6.080963   5.721764   6.746257   6.016829   1.095630
    39  C    4.515101   4.127206   5.353220   4.281684   1.542382
    40  H    3.809637   3.607904   4.593066   3.515394   2.175936
    41  H    4.373372   3.777891   5.162457   4.608401   2.172366
    42  C    4.817876   4.483518   5.764082   4.152995   2.556216
    43  H    5.687983   5.232538   6.634730   5.154387   2.808172
    44  H    5.333033   5.173913   6.266641   4.277107   2.752797
    45  C    3.908544   3.614696   4.881752   3.224185   3.921558
    46  O    2.748279   2.672589   3.714017   1.968506   4.405677
    47  N    4.684022   4.309312   5.623819   4.109101   4.955071
    48  H    4.555845   4.233465   5.431674   4.058840   5.872110
    49  H    5.621481   5.170796   6.562190   5.082258   5.019329
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774558   0.000000
    38  H    1.766855   1.772713   0.000000
    39  C    2.194286   2.195653   2.183418   0.000000
    40  H    3.094730   2.537526   2.516059   1.098219   0.000000
    41  H    2.535343   3.093407   2.505074   1.098087   1.769347
    42  C    2.821296   2.824930   3.509843   1.550207   2.173478
    43  H    2.629256   3.182721   3.807517   2.184178   3.081825
    44  H    3.105719   2.571127   3.765396   2.172579   2.530859
    45  C    4.260393   4.217957   4.737248   2.565367   2.764176
    46  O    4.989820   4.661137   5.033702   2.942904   2.645651
    47  N    5.061606   5.291653   5.823556   3.696076   4.062758
    48  H    6.031407   6.215182   6.687472   4.523631   4.747321
    49  H    4.908249   5.371203   5.949776   3.971116   4.559385
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.177093   0.000000
    43  H    2.516205   1.096428   0.000000
    44  H    3.077535   1.100614   1.763432   0.000000
    45  C    2.838104   1.517567   2.153691   2.125401   0.000000
    46  O    3.195676   2.441873   3.314787   2.864619   1.288681
    47  N    3.769508   2.469354   2.562323   3.041107   1.346425
    48  H    4.514873   3.407400   3.572467   3.934523   2.060482
    49  H    4.015590   2.651059   2.311694   3.207504   2.064706
                   46         47         48         49
    46  O    0.000000
    47  N    2.284903   0.000000
    48  H    2.527357   1.015424   0.000000
    49  H    3.206262   1.014124   1.737099   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.659352   -2.402585    1.863583
      2          6           0        4.587079   -2.269157    0.316453
      3          6           0        3.195381   -1.966224   -0.162754
      4          6           0        2.604806   -0.802005   -0.626945
      5          7           0        2.151807   -2.903877   -0.115706
      6          6           0        0.990305   -2.321003   -0.523963
      7          7           0        1.233815   -1.035921   -0.848089
      8          6           0       -3.550985   -3.231717    2.412680
      9          6           0       -4.161329   -1.992299    1.700275
     10          6           0       -3.296113   -1.491882    0.576550
     11          6           0       -2.191244   -0.653789    0.566523
     12          7           0       -3.440351   -1.908976   -0.755111
     13          6           0       -2.460442   -1.349770   -1.523411
     14          7           0       -1.680135   -0.577255   -0.740294
     15          1           0        4.327528   -1.480413    2.355397
     16          1           0        5.690996   -2.598126    2.172567
     17          1           0        4.041894   -3.231436    2.233071
     18          1           0        5.253177   -1.465609   -0.014463
     19          1           0        4.956249   -3.191723   -0.151600
     20          1           0        3.063614    0.156235   -0.803945
     21          1           0        2.252418   -3.871500    0.172005
     22          1           0        0.039537   -2.822764   -0.578601
     23          1           0       -3.425919   -4.073519    1.720331
     24          1           0       -2.574589   -2.994492    2.851428
     25          1           0       -4.213531   -3.559095    3.220649
     26          1           0       -4.299711   -1.186356    2.429375
     27          1           0       -5.160388   -2.241574    1.318947
     28          1           0       -1.740075   -0.130250    1.393268
     29          1           0       -4.174892   -2.520572   -1.097022
     30          1           0       -2.353294   -1.502301   -2.585738
     31          8           0        1.123229    1.295370   -2.616037
     32          1           0        1.205703    2.266709   -2.655120
     33          1           0        1.630440    0.842795   -3.313228
     34         29           0       -0.042197    0.403887   -1.217134
     35          6           0        1.967135    4.012670    2.572693
     36          1           0        1.673175    5.013544    2.910114
     37          1           0        1.699634    3.297418    3.360964
     38          1           0        3.058009    4.008039    2.470825
     39          6           0        1.295894    3.651104    1.231929
     40          1           0        1.624599    2.654781    0.907309
     41          1           0        1.608222    4.366469    0.459595
     42          6           0       -0.249820    3.662344    1.349326
     43          1           0       -0.597980    4.662655    1.632726
     44          1           0       -0.550931    2.980203    2.158874
     45          6           0       -0.955656    3.208472    0.084887
     46          8           0       -0.503860    2.215743   -0.601458
     47          7           0       -2.045101    3.880904   -0.332015
     48          1           0       -2.528859    3.611619   -1.183219
     49          1           0       -2.382670    4.698575    0.163877
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1988012      0.1845878      0.1272735
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2131.5823635693 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12825 LenP2D=   49835.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.73D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998898   -0.007477    0.001266   -0.046327 Ang=  -5.38 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58267265     A.U. after   18 cycles
            NFock= 18  Conv=0.56D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12825 LenP2D=   49835.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000077749   -0.000075625    0.000381143
      3        6          -0.000052006   -0.000042492    0.000652172
      4        6          -0.000431333    0.000668276   -0.000818687
      5        7           0.000175721   -0.000208341   -0.000112658
      6        6          -0.000054634    0.000373511   -0.001468653
      7        7          -0.000119677   -0.000073933    0.001138101
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000126366   -0.000016318    0.000058437
     10        6          -0.000157476    0.000068579   -0.000067079
     11        6          -0.000333762    0.000667509   -0.000393099
     12        7           0.000411391    0.000327768   -0.000145385
     13        6          -0.000343495   -0.000689720   -0.000394483
     14        7          -0.000642653   -0.000202670    0.001188442
     15        1          -0.000046080    0.000230627   -0.000018739
     16        1          -0.000280602    0.000137287   -0.000134380
     17        1          -0.000021568   -0.000006463   -0.000049156
     18        1          -0.000075456   -0.000173294    0.000036325
     19        1           0.000149520    0.000019044   -0.000242947
     20        1          -0.000091950   -0.000252888    0.000189065
     21        1           0.000009810    0.000213422    0.000192641
     22        1           0.000031524    0.000013899    0.000108362
     23        1           0.000055412    0.000032849    0.000113181
     24        1          -0.000004178   -0.000040880    0.000048016
     25        1           0.000036867    0.000016407    0.000018806
     26        1          -0.000033693   -0.000032875    0.000092471
     27        1          -0.000042904   -0.000179573    0.000101551
     28        1           0.000084725   -0.000146424    0.000103153
     29        1           0.000115875   -0.000061100   -0.000058975
     30        1           0.000170049   -0.000072067   -0.000019281
     31        8           0.000947390    0.000358245    0.002761236
     32        1           0.000882951   -0.001073897   -0.000290177
     33        1          -0.001344536    0.001080594   -0.001735900
     34       29           0.000647955    0.000788594    0.000204285
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000024563   -0.000326701    0.000276062
     37        1           0.000093711    0.000098861    0.000251631
     38        1          -0.000070517   -0.000033710    0.000111793
     39        6          -0.000064024    0.000153821    0.000671803
     40        1          -0.000098900    0.000060867   -0.000009974
     41        1          -0.000217315   -0.000282947   -0.000462602
     42        6           0.000876911    0.000104357    0.000263875
     43        1           0.000306466   -0.000052405    0.000306137
     44        1          -0.000019011    0.000117212    0.000269760
     45        6          -0.001167657   -0.002378055   -0.001840140
     46        8           0.000809426    0.000051769   -0.000717616
     47        7          -0.001407763    0.000170494   -0.000138502
     48        1           0.000675072    0.000665153    0.000040250
     49        1           0.000182883    0.000122701    0.000700611
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002761236 RMS     0.000553101

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002392898 RMS     0.000318658
 Search for a local minimum.
 Step number   4 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4
 DE= -9.41D-04 DEPred=-6.22D-04 R= 1.51D+00
 TightC=F SS=  1.41D+00  RLast= 4.88D-01 DXNew= 8.4853D-01 1.4631D+00
 Trust test= 1.51D+00 RLast= 4.88D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00206   0.00230   0.00230   0.00233   0.00239
     Eigenvalues ---    0.00470   0.00618   0.00792   0.00847   0.01301
     Eigenvalues ---    0.01406   0.01425   0.01526   0.01875   0.01880
     Eigenvalues ---    0.01906   0.01961   0.02003   0.02107   0.02161
     Eigenvalues ---    0.02236   0.02261   0.02292   0.02370   0.02411
     Eigenvalues ---    0.02529   0.02670   0.03240   0.03527   0.03596
     Eigenvalues ---    0.03782   0.03958   0.04075   0.04320   0.04767
     Eigenvalues ---    0.05298   0.05320   0.05347   0.05352   0.05358
     Eigenvalues ---    0.05371   0.05467   0.05548   0.05567   0.06483
     Eigenvalues ---    0.08054   0.08514   0.09247   0.09368   0.09462
     Eigenvalues ---    0.09539   0.12017   0.12056   0.12731   0.12810
     Eigenvalues ---    0.12940   0.13377   0.15283   0.15810   0.15965
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16045   0.16087   0.16204   0.17901
     Eigenvalues ---    0.21891   0.21997   0.22340   0.22475   0.22791
     Eigenvalues ---    0.22800   0.23447   0.23560   0.24185   0.24724
     Eigenvalues ---    0.24804   0.24995   0.27227   0.27375   0.27759
     Eigenvalues ---    0.28332   0.30308   0.31819   0.32062   0.33439
     Eigenvalues ---    0.33576   0.33831   0.33863   0.33866   0.33930
     Eigenvalues ---    0.33944   0.33955   0.33970   0.34048   0.34075
     Eigenvalues ---    0.34122   0.34163   0.34174   0.34182   0.34195
     Eigenvalues ---    0.34221   0.36183   0.36269   0.36338   0.36407
     Eigenvalues ---    0.39516   0.40002   0.42651   0.42998   0.44927
     Eigenvalues ---    0.45093   0.45137   0.45167   0.45327   0.45541
     Eigenvalues ---    0.50197   0.50682   0.51442   0.51693   0.53416
     Eigenvalues ---    0.53696   0.56098   0.701901000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-1.16560872D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.37897    0.56678   -4.06638    3.12063
 Iteration  1 RMS(Cart)=  0.10696867 RMS(Int)=  0.00585791
 Iteration  2 RMS(Cart)=  0.00925016 RMS(Int)=  0.00050744
 Iteration  3 RMS(Cart)=  0.00009752 RMS(Int)=  0.00050190
 New curvilinear step failed, DQL= 2.29D-05 SP=-3.28D-03.
 ITry= 1 IFail=1 DXMaxC= 4.59D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10124155 RMS(Int)=  0.00496651
 Iteration  2 RMS(Cart)=  0.00816174 RMS(Int)=  0.00046845
 Iteration  3 RMS(Cart)=  0.00006595 RMS(Int)=  0.00046573
 New curvilinear step failed, DQL= 2.23D-05 SP=-2.35D-03.
 ITry= 2 IFail=1 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09582575 RMS(Int)=  0.00425636
 Iteration  2 RMS(Cart)=  0.00695497 RMS(Int)=  0.00043329
 Iteration  3 RMS(Cart)=  0.00004457 RMS(Int)=  0.00043204
 New curvilinear step failed, DQL= 2.17D-05 SP=-1.59D-03.
 ITry= 3 IFail=1 DXMaxC= 3.95D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09041187 RMS(Int)=  0.00371348
 Iteration  2 RMS(Cart)=  0.00586474 RMS(Int)=  0.00040139
 Iteration  3 RMS(Cart)=  0.00003234 RMS(Int)=  0.00040082
 New curvilinear step failed, DQL= 2.31D-05 SP=-1.01D-03.
 ITry= 4 IFail=1 DXMaxC= 3.66D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08507818 RMS(Int)=  0.00326076
 Iteration  2 RMS(Cart)=  0.00489318 RMS(Int)=  0.00037228
 Iteration  3 RMS(Cart)=  0.00002366 RMS(Int)=  0.00037205
 New curvilinear step failed, DQL= 2.74D-05 SP=-5.55D-04.
 ITry= 5 IFail=1 DXMaxC= 3.46D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07974796 RMS(Int)=  0.00289646
 Iteration  2 RMS(Cart)=  0.00416568 RMS(Int)=  0.00034579
 Iteration  3 RMS(Cart)=  0.00001648 RMS(Int)=  0.00034572
 New curvilinear step failed, DQL= 3.63D-05 SP=-2.43D-04.
 ITry= 6 IFail=1 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07404517 RMS(Int)=  0.00258477
 Iteration  2 RMS(Cart)=  0.00369728 RMS(Int)=  0.00032182
 Iteration  3 RMS(Cart)=  0.00001141 RMS(Int)=  0.00032179
 New curvilinear step failed, DQL= 4.17D-05 SP=-1.37D-04.
 ITry= 7 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06852312 RMS(Int)=  0.00229887
 Iteration  2 RMS(Cart)=  0.00327554 RMS(Int)=  0.00030022
 Iteration  3 RMS(Cart)=  0.00000674 RMS(Int)=  0.00030021
 New curvilinear step failed, DQL= 4.74D-05 SP=-6.72D-05.
 ITry= 8 IFail=1 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06323245 RMS(Int)=  0.00203869
 Iteration  2 RMS(Cart)=  0.00290069 RMS(Int)=  0.00028091
 Iteration  3 RMS(Cart)=  0.00000237 RMS(Int)=  0.00028091
 New curvilinear step failed, DQL= 5.33D-05 SP=-2.28D-05.
 ITry= 9 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05823948 RMS(Int)=  0.00180399
 Iteration  2 RMS(Cart)=  0.00257278 RMS(Int)=  0.00026380
 New curvilinear step failed, DQL= 5.02D-05 SP=-1.10D-02.
 ITry=10 IFail=1 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02218662 RMS(Int)=  0.02924930 XScale=  4.99868484
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02218652 RMS(Int)=  0.02196091 XScale=  2.49894459
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02219288 RMS(Int)=  0.01473460 XScale=  1.66564290
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02223004 RMS(Int)=  0.00765452 XScale=  1.24847895
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02243016 RMS(Int)=  0.00184103 XScale=  0.99626000
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00448603 RMS(Int)=  0.00620855 XScale=  1.18850847
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00449623 RMS(Int)=  0.00476073 XScale=  1.13396054
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00451192 RMS(Int)=  0.00330883 XScale=  1.08413854
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00454055 RMS(Int)=  0.00185555 XScale=  1.03851191
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00462212 RMS(Int)=  0.00062811 XScale=  0.99693080
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00092442 RMS(Int)=  0.00154286 XScale=  1.02998239
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00092791 RMS(Int)=  0.00123160 XScale=  1.02166281
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00093299 RMS(Int)=  0.00092768 XScale=  1.01359313
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00094176 RMS(Int)=  0.00065239 XScale=  1.00587005
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00096469 RMS(Int)=  0.00049369 XScale=  0.99884318
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00019294 RMS(Int)=  0.00060211 XScale=  1.00446404
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00019395 RMS(Int)=  0.00055789 XScale=  1.00310381
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00019540 RMS(Int)=  0.00052188 XScale=  1.00180767
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00019780 RMS(Int)=  0.00049688 XScale=  1.00061441
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00020368 RMS(Int)=  0.00048669 XScale=  0.99964851
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00002606 RMS(Int)=  0.00048626 XScale=  0.99992090
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000070 RMS(Int)=  0.00048625 XScale=  0.99992788
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004451 RMS(Int)=  0.00004762 XScale=  5.06525115
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004447 RMS(Int)=  0.00003635 XScale=  2.53384233
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004444 RMS(Int)=  0.00002540 XScale=  1.69005940
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004439 RMS(Int)=  0.00001544 XScale=  1.26816203
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004435 RMS(Int)=  0.00001001 XScale=  1.01492715
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000227 RMS(Int)=  0.00000998 XScale=  1.01494475
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00042   0.00000   0.00000  -0.00001  -7.67619
    Y1        6.25070   0.00054   0.00000   0.00000   0.00001   6.25071
    Z1        3.45364   0.00012   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00010   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00003   0.00000   0.00000  -0.00002   4.32171
    Z8        4.84352   0.00029   0.00000   0.00000   0.00000   4.84352
   X35       -5.43851   0.00004   0.00000   0.00000   0.00002  -5.43850
   Y35       -6.71216  -0.00045   0.00000   0.00000   0.00001  -6.71216
   Z35        4.72043   0.00075   0.00000   0.00000   0.00000   4.72043
    R1        2.93768  -0.00034   0.00062  -0.00078  -0.00015   2.93754
    R2        2.07215  -0.00022   0.00027  -0.00088  -0.00061   2.07154
    R3        2.06836   0.00027  -0.00024   0.00095   0.00070   2.06907
    R4        2.07420  -0.00004   0.00010   0.00012   0.00022   2.07442
    R5        2.83977  -0.00041   0.00007  -0.00068  -0.00102   2.83875
    R6        2.06913   0.00014  -0.00007   0.00052   0.00045   2.06958
    R7        2.07568   0.00010  -0.00009   0.00045   0.00036   2.07604
    R8        2.61825  -0.00031   0.00066  -0.00056   0.00022   2.61847
    R9        2.65266   0.00016  -0.00035   0.00036  -0.00022   2.65244
   R10        2.66125   0.00015   0.00010   0.00102   0.00106   2.66231
   R11        2.03535   0.00022   0.00013   0.00084   0.00097   2.03632
   R12        2.57412   0.00000  -0.00028   0.00028  -0.00041   2.57371
   R13        1.91711   0.00026  -0.00006   0.00067   0.00061   1.91772
   R14        2.54643  -0.00001   0.00038   0.00029   0.00062   2.54705
   R15        2.03417   0.00003  -0.00003   0.00008   0.00005   2.03422
   R16        3.70186   0.00034   0.00343   0.00829   0.01146   3.71332
   R17        2.93741  -0.00006   0.00041  -0.00001   0.00081   2.93823
   R18        2.07321  -0.00004   0.00007   0.00011   0.00017   2.07338
   R19        2.07192   0.00002   0.00013  -0.00001   0.00012   2.07204
   R20        2.06919   0.00004  -0.00018   0.00043   0.00025   2.06944
   R21        2.84200   0.00009  -0.00059  -0.00059  -0.00106   2.84093
   R22        2.07033   0.00009  -0.00022   0.00027   0.00005   2.07038
   R23        2.07497  -0.00008   0.00017  -0.00026  -0.00010   2.07488
   R24        2.62069  -0.00002  -0.00002  -0.00088  -0.00043   2.62026
   R25        2.65107   0.00025   0.00010   0.00128   0.00116   2.65223
   R26        2.65563  -0.00048   0.00036  -0.00162  -0.00099   2.65464
   R27        2.03631   0.00009   0.00000   0.00040   0.00041   2.03671
   R28        2.57947   0.00034  -0.00072   0.00093  -0.00009   2.57938
   R29        1.91833   0.00009   0.00002   0.00035   0.00037   1.91870
   R30        2.54863   0.00012   0.00032   0.00054   0.00088   2.54951
   R31        2.03818   0.00000   0.00007   0.00007   0.00014   2.03831
   R32        3.71890  -0.00062   0.00130  -0.00512  -0.00359   3.71532
   R33        1.84365   0.00077  -0.00086   0.00235   0.00149   1.84514
   R34        1.84009   0.00239  -0.00164   0.00668   0.00501   1.84511
   R35        3.83102  -0.00094  -0.01721  -0.02241  -0.03962   3.79139
   R36        3.71994   0.00068   0.00339   0.01086   0.01476   3.73470
   R37        2.07183   0.00039  -0.00043   0.00179   0.00135   2.07318
   R38        2.07398   0.00028   0.00011   0.00112   0.00123   2.07521
   R39        2.07044   0.00005  -0.00011   0.00019   0.00007   2.07052
   R40        2.91468  -0.00010   0.00018  -0.00143  -0.00091   2.91377
   R41        2.07533   0.00007  -0.00014   0.00012  -0.00003   2.07530
   R42        2.07508   0.00058  -0.00088   0.00202   0.00113   2.07622
   R43        2.92947   0.00043   0.00158   0.00308   0.00508   2.93455
   R44        2.07195   0.00016  -0.00041   0.00037  -0.00004   2.07190
   R45        2.07986   0.00026  -0.00060   0.00059  -0.00002   2.07984
   R46        2.86779   0.00030  -0.00134   0.00033  -0.00063   2.86716
   R47        2.43525   0.00067   0.00118   0.00318   0.00452   2.43977
   R48        2.54438  -0.00119   0.00020  -0.00253  -0.00233   2.54204
   R49        1.91887   0.00044  -0.00006   0.00165   0.00159   1.92046
   R50        1.91642   0.00026  -0.00013   0.00100   0.00087   1.91729
    A1        1.93920   0.00020  -0.00031   0.00172   0.00141   1.94061
    A2        1.91782  -0.00033   0.00024  -0.00357  -0.00333   1.91450
    A3        1.95377  -0.00003   0.00044   0.00132   0.00176   1.95553
    A4        1.88479   0.00007  -0.00027   0.00012  -0.00015   1.88464
    A5        1.89003  -0.00003  -0.00001   0.00084   0.00083   1.89087
    A6        1.87579   0.00013  -0.00012  -0.00050  -0.00061   1.87517
    A7        1.95813   0.00025  -0.00025   0.00342   0.00226   1.96039
    A8        1.91292  -0.00012   0.00066  -0.00057   0.00040   1.91332
    A9        1.91386   0.00012  -0.00048   0.00052   0.00024   1.91410
   A10        1.89555  -0.00005   0.00013  -0.00089  -0.00049   1.89506
   A11        1.92271  -0.00028  -0.00002  -0.00290  -0.00264   1.92007
   A12        1.85787   0.00006  -0.00001   0.00023   0.00011   1.85798
   A13        2.30632  -0.00036   0.00166  -0.00074   0.00129   2.30762
   A14        2.14498   0.00028  -0.00151   0.00113  -0.00102   2.14397
   A15        1.82929   0.00008  -0.00010   0.00005   0.00020   1.82949
   A16        1.90499  -0.00004   0.00024   0.00021   0.00008   1.90506
   A17        2.24089   0.00003  -0.00096  -0.00172  -0.00259   2.23831
   A18        2.13729   0.00000   0.00070   0.00142   0.00222   2.13951
   A19        1.91563  -0.00003  -0.00017   0.00013  -0.00011   1.91552
   A20        2.18082  -0.00001   0.00011  -0.00019  -0.00005   2.18077
   A21        2.18670   0.00005   0.00006  -0.00004   0.00006   2.18676
   A22        1.90295  -0.00006   0.00059   0.00007   0.00073   1.90368
   A23        2.17596  -0.00001   0.00008   0.00023   0.00024   2.17620
   A24        2.20426   0.00007  -0.00068  -0.00021  -0.00096   2.20330
   A25        1.87188   0.00005  -0.00073  -0.00029  -0.00093   1.87095
   A26        2.14318  -0.00021   0.00691   0.00735   0.01498   2.15815
   A27        2.25048   0.00021  -0.00609  -0.00267  -0.00985   2.24062
   A28        1.94695   0.00015   0.00019   0.00163   0.00182   1.94876
   A29        1.93966  -0.00004   0.00025  -0.00044  -0.00019   1.93946
   A30        1.91664  -0.00004  -0.00027   0.00043   0.00016   1.91680
   A31        1.89340   0.00000  -0.00015   0.00048   0.00033   1.89373
   A32        1.88098  -0.00008  -0.00008  -0.00153  -0.00161   1.87937
   A33        1.88416   0.00000   0.00005  -0.00068  -0.00063   1.88353
   A34        1.96261  -0.00005   0.00017  -0.00049  -0.00039   1.96222
   A35        1.90832   0.00000  -0.00015  -0.00125  -0.00123   1.90710
   A36        1.91284   0.00007   0.00014   0.00223   0.00224   1.91508
   A37        1.90196   0.00000  -0.00043  -0.00112  -0.00153   1.90044
   A38        1.91718   0.00004  -0.00005   0.00132   0.00129   1.91847
   A39        1.85792  -0.00005   0.00032  -0.00074  -0.00044   1.85749
   A40        2.29807  -0.00039   0.00146  -0.00117   0.00089   2.29896
   A41        2.15458   0.00030  -0.00176   0.00161  -0.00085   2.15373
   A42        1.82836   0.00010   0.00001   0.00059   0.00063   1.82899
   A43        1.90646   0.00011  -0.00011   0.00026   0.00004   1.90650
   A44        2.24163  -0.00015  -0.00033  -0.00146  -0.00162   2.24001
   A45        2.13498   0.00005   0.00021   0.00116   0.00153   2.13652
   A46        1.91630  -0.00031   0.00005  -0.00135  -0.00119   1.91511
   A47        2.18124   0.00017  -0.00022   0.00070   0.00053   2.18177
   A48        2.18547   0.00014  -0.00012   0.00077   0.00070   2.18618
   A49        1.89988   0.00003   0.00021   0.00004   0.00049   1.90037
   A50        2.17459  -0.00014   0.00056  -0.00074  -0.00033   2.17426
   A51        2.20862   0.00011  -0.00062   0.00050  -0.00028   2.20833
   A52        1.87375   0.00008  -0.00026   0.00035  -0.00006   1.87369
   A53        2.15938   0.00028   0.01190   0.01016   0.02315   2.18253
   A54        2.24775  -0.00035  -0.01086  -0.00944  -0.02167   2.22608
   A55        1.97146   0.00004   0.00301   0.00325   0.00379   1.97525
   A56        2.11070  -0.00091   0.00171  -0.00919  -0.00995   2.10075
   A57        2.20077   0.00087  -0.00092   0.00642   0.00304   2.20382
   A58        1.70123  -0.00010  -0.00370   0.00002  -0.00584   1.69538
   A59        1.64962   0.00000   0.00887   0.00520   0.01524   1.66486
   A60        2.45018   0.00067   0.00148   0.01690   0.01845   2.46863
   A61        2.61575   0.00026   0.01071   0.01028   0.02053   2.63628
   A62        1.75983  -0.00003   0.00186  -0.00013   0.00377   1.76359
   A63        1.51666  -0.00040  -0.01525  -0.02167  -0.03761   1.47905
   A64        1.88446  -0.00014   0.00075  -0.00110  -0.00035   1.88411
   A65        1.87489  -0.00014   0.00004  -0.00099  -0.00096   1.87394
   A66        1.94427   0.00019  -0.00072   0.00103   0.00030   1.94457
   A67        1.88252  -0.00008   0.00043  -0.00023   0.00020   1.88272
   A68        1.94497   0.00000   0.00057   0.00051   0.00108   1.94605
   A69        1.92996   0.00015  -0.00102   0.00066  -0.00035   1.92961
   A70        1.91703  -0.00018   0.00097  -0.00160  -0.00062   1.91642
   A71        1.91230   0.00005   0.00111   0.00250   0.00322   1.91552
   A72        1.94594   0.00019  -0.00145  -0.00011  -0.00090   1.94504
   A73        1.87338   0.00000  -0.00067  -0.00138  -0.00195   1.87143
   A74        1.90435   0.00002  -0.00026  -0.00114  -0.00160   1.90274
   A75        1.90937  -0.00009   0.00030   0.00168   0.00180   1.91117
   A76        1.92070   0.00014  -0.00165   0.00215   0.00032   1.92102
   A77        1.90075  -0.00007  -0.00089  -0.00257  -0.00314   1.89761
   A78        1.98067   0.00002  -0.00413  -0.00225  -0.00654   1.97413
   A79        1.86341  -0.00012   0.00160  -0.00133   0.00021   1.86362
   A80        1.91828   0.00002   0.00121   0.00434   0.00541   1.92369
   A81        1.87574   0.00000   0.00432  -0.00046   0.00408   1.87983
   A82        2.10725   0.00006   0.00082  -0.00054   0.00224   2.10949
   A83        2.07712  -0.00010   0.00029   0.00135   0.00098   2.07810
   A84        2.09843   0.00006  -0.00217  -0.00024  -0.00283   2.09560
   A85        2.10900  -0.00008  -0.00231  -0.00136  -0.00310   2.10591
   A86        2.11835  -0.00027   0.00092  -0.00054   0.00094   2.11929
   A87        2.05459   0.00040  -0.00140   0.00339   0.00256   2.05716
   A88        2.87309   0.00026  -0.07361  -0.01973  -0.09322   2.77987
   A89        3.02410  -0.00039  -0.03457  -0.03584  -0.06880   2.95529
    D1       -1.03258  -0.00008   0.00319   0.00172   0.00488  -1.02770
    D2        1.07466  -0.00006   0.00363   0.00246   0.00603   1.08069
    D3        3.10816   0.00002   0.00373   0.00271   0.00653   3.11469
    D4       -3.11738  -0.00007   0.00356   0.00279   0.00633  -3.11105
    D5       -1.01014  -0.00005   0.00401   0.00353   0.00747  -1.00266
    D6        1.02336   0.00003   0.00411   0.00378   0.00798   1.03134
    D7        1.08296   0.00001   0.00327   0.00493   0.00818   1.09115
    D8       -3.09298   0.00003   0.00372   0.00567   0.00933  -3.08365
    D9       -1.05948   0.00011   0.00382   0.00593   0.00983  -1.04965
   D10        1.82391   0.00007   0.00736   0.02438   0.03177   1.85568
   D11       -1.22803  -0.00006   0.00610   0.01676   0.02304  -1.20499
   D12       -0.29334   0.00009   0.00661   0.02350   0.03015  -0.26319
   D13        2.93790  -0.00004   0.00535   0.01588   0.02142   2.95933
   D14       -2.32184   0.00019   0.00655   0.02534   0.03176  -2.29009
   D15        0.90940   0.00007   0.00529   0.01772   0.02303   0.93243
   D16       -3.05949   0.00014  -0.00064  -0.00276  -0.00299  -3.06248
   D17        0.07583  -0.00019  -0.00490  -0.01841  -0.02318   0.05265
   D18        0.00427   0.00026   0.00037   0.00391   0.00453   0.00880
   D19        3.13959  -0.00007  -0.00389  -0.01174  -0.01565   3.12393
   D20        3.06524   0.00001  -0.00581   0.01764   0.01150   3.07674
   D21       -0.08472   0.00004  -0.00156   0.00501   0.00333  -0.08140
   D22       -0.00763  -0.00006  -0.00690   0.01185   0.00475  -0.00288
   D23        3.12559  -0.00003  -0.00264  -0.00078  -0.00342   3.12216
   D24        0.00053  -0.00036   0.00627  -0.01828  -0.01222  -0.01169
   D25        2.95761  -0.00008   0.00606   0.00393   0.00965   2.96726
   D26       -3.13523  -0.00006   0.01022  -0.00373   0.00661  -3.12861
   D27       -0.17815   0.00022   0.01002   0.01848   0.02849  -0.14967
   D28        0.00828  -0.00016   0.01112  -0.02387  -0.01266  -0.00438
   D29       -3.13911   0.00007  -0.00007  -0.00956  -0.00943   3.13464
   D30       -3.12491  -0.00020   0.00685  -0.01118  -0.00445  -3.12936
   D31        0.01089   0.00003  -0.00434   0.00313  -0.00123   0.00966
   D32       -0.00537   0.00032  -0.01058   0.02559   0.01510   0.00973
   D33       -2.94734   0.00008  -0.01221   0.00012  -0.01172  -2.95906
   D34       -3.14105   0.00008   0.00087   0.01099   0.01181  -3.12924
   D35        0.20017  -0.00016  -0.00076  -0.01448  -0.01501   0.18515
   D36       -2.79738   0.00016   0.01210   0.01454   0.02662  -2.77076
   D37        0.82767  -0.00009  -0.00178   0.00106  -0.00031   0.82736
   D38       -0.75343   0.00048   0.01125   0.02727   0.03927  -0.71416
   D39        0.11697   0.00047   0.01291   0.04254   0.05523   0.17220
   D40       -2.54115   0.00023  -0.00097   0.02905   0.02829  -2.51286
   D41        2.16093   0.00079   0.01206   0.05527   0.06788   2.22881
   D42       -1.05753  -0.00007   0.00092  -0.00635  -0.00536  -1.06290
   D43        3.11052  -0.00003   0.00145  -0.00375  -0.00232   3.10819
   D44        1.08018   0.00000   0.00107  -0.00340  -0.00237   1.07781
   D45        1.05791   0.00001   0.00104  -0.00491  -0.00381   1.05410
   D46       -1.05722   0.00004   0.00156  -0.00231  -0.00077  -1.05800
   D47       -3.08756   0.00007   0.00118  -0.00196  -0.00082  -3.08838
   D48        3.14145  -0.00004   0.00108  -0.00576  -0.00461   3.13684
   D49        1.02632  -0.00001   0.00161  -0.00315  -0.00157   1.02475
   D50       -1.00402   0.00002   0.00123  -0.00281  -0.00161  -1.00564
   D51       -1.45244  -0.00008  -0.02257  -0.03826  -0.06107  -1.51351
   D52        1.60695   0.00001  -0.02805  -0.01886  -0.04722   1.55973
   D53        0.66633  -0.00012  -0.02294  -0.04093  -0.06393   0.60241
   D54       -2.55747  -0.00003  -0.02842  -0.02153  -0.05007  -2.60754
   D55        2.69549  -0.00016  -0.02283  -0.04172  -0.06460   2.63089
   D56       -0.52831  -0.00007  -0.02831  -0.02233  -0.05075  -0.57906
   D57        3.06443   0.00019   0.00388   0.00200   0.00545   3.06988
   D58       -0.06120  -0.00004   0.00388   0.00501   0.00871  -0.05249
   D59       -0.00625   0.00009   0.00867  -0.01478  -0.00645  -0.01270
   D60       -3.13188  -0.00014   0.00866  -0.01178  -0.00319  -3.13507
   D61       -3.07275  -0.00010  -0.00672   0.00508  -0.00135  -3.07410
   D62        0.08799   0.00002  -0.00243  -0.00155  -0.00396   0.08403
   D63        0.00537  -0.00005  -0.01089   0.01997   0.00937   0.01474
   D64       -3.11708   0.00007  -0.00660   0.01334   0.00676  -3.11031
   D65        0.00498  -0.00011  -0.00345   0.00454   0.00132   0.00630
   D66       -3.06944  -0.00026  -0.01304  -0.01066  -0.02372  -3.09316
   D67        3.13178   0.00011  -0.00344   0.00172  -0.00174   3.13004
   D68        0.05736  -0.00004  -0.01303  -0.01348  -0.02678   0.03058
   D69       -0.00245  -0.00001   0.00915  -0.01791  -0.00891  -0.01137
   D70       -3.13007   0.00016   0.00215  -0.00331  -0.00151  -3.13158
   D71        3.11994  -0.00013   0.00485  -0.01126  -0.00630   3.11364
   D72       -0.00768   0.00004  -0.00216   0.00334   0.00110  -0.00658
   D73       -0.00152   0.00007  -0.00350   0.00817   0.00464   0.00312
   D74        3.06840   0.00027   0.00818   0.02543   0.03282   3.10121
   D75        3.12575  -0.00011   0.00370  -0.00681  -0.00294   3.12281
   D76       -0.08752   0.00008   0.01538   0.01045   0.02523  -0.06228
   D77        1.50950  -0.00010  -0.03075  -0.04020  -0.07157   1.43793
   D78       -2.80849  -0.00007  -0.00994  -0.02006  -0.03040  -2.83889
   D79       -1.01598  -0.00079  -0.03145  -0.05930  -0.09137  -1.10735
   D80       -1.54981  -0.00031  -0.04338  -0.05947  -0.10312  -1.65294
   D81        0.41538  -0.00027  -0.02257  -0.03933  -0.06196   0.35342
   D82        2.20789  -0.00100  -0.04408  -0.07856  -0.12292   2.08497
   D83       -2.42320  -0.00078  -0.02367  -0.07889  -0.10262  -2.52582
   D84        1.88199  -0.00079  -0.04080  -0.09738  -0.13812   1.74387
   D85        0.02581  -0.00013  -0.02293  -0.06314  -0.08602  -0.06022
   D86        0.74449  -0.00033  -0.11961  -0.10341  -0.22312   0.52137
   D87       -1.23349  -0.00034  -0.13675  -0.12190  -0.25863  -1.49212
   D88       -3.08968   0.00031  -0.11888  -0.08767  -0.20653   2.98698
   D89        0.01753  -0.00062   0.00140  -0.05047  -0.04747  -0.02993
   D90       -2.95501  -0.00001   0.06373  -0.01397   0.04932  -2.90569
   D91        1.90365  -0.00039  -0.03708  -0.05241  -0.08775   1.81590
   D92       -1.06890   0.00022   0.02525  -0.01591   0.00904  -1.05986
   D93       -1.73974  -0.00023  -0.02774  -0.04625  -0.07228  -1.81203
   D94        1.57090   0.00038   0.03459  -0.00975   0.02450   1.59541
   D95        3.11992   0.00000  -0.00310  -0.00455  -0.00774   3.11217
   D96        1.06613   0.00007  -0.00351  -0.00341  -0.00691   1.05922
   D97       -1.05013   0.00003  -0.00372  -0.00714  -0.01077  -1.06090
   D98       -1.05740  -0.00005  -0.00225  -0.00489  -0.00724  -1.06464
   D99       -3.11119   0.00002  -0.00266  -0.00376  -0.00640  -3.11760
   D100       1.05573  -0.00002  -0.00286  -0.00749  -0.01026   1.04547
   D101       1.03629  -0.00004  -0.00201  -0.00441  -0.00651   1.02978
   D102      -1.01750   0.00003  -0.00242  -0.00327  -0.00568  -1.02318
   D103      -3.13376  -0.00001  -0.00262  -0.00700  -0.00954   3.13989
   D104       1.06175   0.00003  -0.00361   0.00391   0.00012   1.06187
   D105      -0.97530   0.00014  -0.00408   0.00579   0.00151  -0.97379
   D106      -3.06373   0.00018  -0.00629   0.00960   0.00269  -3.06104
   D107      -3.10091  -0.00006  -0.00351   0.00106  -0.00232  -3.10323
   D108       1.14522   0.00005  -0.00397   0.00294  -0.00092   1.14429
   D109      -0.94321   0.00009  -0.00618   0.00676   0.00026  -0.94295
   D110      -1.05621  -0.00009  -0.00430  -0.00030  -0.00456  -1.06077
   D111      -3.09327   0.00002  -0.00476   0.00159  -0.00317  -3.09644
   D112       1.10149   0.00005  -0.00697   0.00540  -0.00199   1.09950
   D113       0.70743   0.00042   0.03430   0.05787   0.09313   0.80057
   D114      -2.40416  -0.00033   0.02667   0.03611   0.06290  -2.34126
   D115       2.86646   0.00063   0.03008   0.06237   0.09292   2.95938
   D116      -0.24514  -0.00012   0.02246   0.04061   0.06268  -0.18245
   D117      -1.39519   0.00050   0.03495   0.06282   0.09833  -1.29686
   D118       1.77640  -0.00026   0.02733   0.04105   0.06809   1.84449
   D119       3.12212   0.00103  -0.01233   0.03338   0.02131  -3.13976
   D120       0.03510  -0.00010   0.01068   0.00035   0.01131   0.04641
   D121       0.01037   0.00028  -0.02023   0.01173  -0.00877   0.00159
   D122      -3.07665  -0.00085   0.00278  -0.02130  -0.01877  -3.09542
         Item               Value     Threshold  Converged?
 Maximum Force            0.002393     0.000450     NO 
 RMS     Force            0.000316     0.000300     NO 
 Maximum Displacement     0.459074     0.001800     NO 
 RMS     Displacement     0.110807     0.001200     NO 
 Predicted change in Energy=-5.878202D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062066    3.307731    1.827585
      2          6           0       -3.984948    3.144225    0.283656
      3          6           0       -2.690293    2.525247   -0.160585
      4          6           0       -2.377047    1.261912   -0.635815
      5          7           0       -1.457461    3.189777   -0.067574
      6          6           0       -0.455135    2.358155   -0.465886
      7          7           0       -0.982590    1.167336   -0.812901
      8          6           0        4.112024    2.286950    2.563083
      9          6           0        4.356846    0.869274    1.973346
     10          6           0        3.455067    0.569047    0.808555
     11          6           0        2.171798    0.047653    0.745455
     12          7           0        3.785629    0.869487   -0.521964
     13          6           0        2.737138    0.558492   -1.338691
     14          7           0        1.736050    0.051042   -0.590023
     15          1           0       -3.958069    2.341121    2.334068
     16          1           0       -5.032213    3.732372    2.105630
     17          1           0       -3.285630    3.983156    2.209647
     18          1           0       -4.810265    2.512173   -0.060973
     19          1           0       -4.119299    4.121970   -0.198914
     20          1           0       -3.044077    0.438601   -0.831762
     21          1           0       -1.336342    4.150441    0.236236
     22          1           0        0.587204    2.625397   -0.495568
     23          1           0        4.302151    3.072517    1.821090
     24          1           0        3.082323    2.391966    2.924956
     25          1           0        4.785669    2.458624    3.409236
     26          1           0        4.189434    0.119071    2.754053
     27          1           0        5.407052    0.771034    1.668433
     28          1           0        1.551590   -0.301917    1.554627
     29          1           0        4.676642    1.246577   -0.829859
     30          1           0        2.737018    0.685334   -2.409836
     31          8           0       -1.300997   -1.103395   -2.648532
     32          1           0       -1.514632   -2.049173   -2.763555
     33          1           0       -1.808293   -0.519654   -3.244545
     34         29           0       -0.045513   -0.516394   -1.197840
     35          6           0       -2.877929   -3.551920    2.497945
     36          1           0       -2.753335   -4.545574    2.945957
     37          1           0       -2.520942   -2.807143    3.221691
     38          1           0       -3.951891   -3.391217    2.352103
     39          6           0       -2.126715   -3.441181    1.155982
     40          1           0       -2.293581   -2.448453    0.717013
     41          1           0       -2.522408   -4.181190    0.446810
     42          6           0       -0.600795   -3.663350    1.339564
     43          1           0       -0.412243   -4.666049    1.740995
     44          1           0       -0.226724   -2.946640    2.086374
     45          6           0        0.189601   -3.452935    0.061676
     46          8           0       -0.028187   -2.426376   -0.690395
     47          7           0        1.127380   -4.353832   -0.282552
     48          1           0        1.672049   -4.235950   -1.132393
     49          1           0        1.288280   -5.188116    0.271941
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554477   0.000000
     3  C    2.539067   1.502203   0.000000
     4  C    3.618426   2.640809   1.385635   0.000000
     5  N    3.223276   2.552180   1.403611   2.210249   0.000000
     6  C    4.378545   3.693141   2.262092   2.219092   1.361949
     7  N    4.586571   3.758281   2.277211   1.408835   2.207098
     8  C    8.270351   8.455274   7.331212   7.306962   6.225321
     9  C    8.766152   8.809993   7.547058   7.232372   6.584547
    10  C    8.065117   7.890557   6.521611   6.048126   5.636379
    11  C    7.117596   6.907063   5.531664   4.906559   4.868827
    12  N    8.547031   8.136665   6.694005   6.176208   5.751540
    13  C    7.988291   7.382713   5.891780   5.209964   5.112148
    14  N    7.075946   6.562081   5.089069   4.287875   4.508118
    15  H    1.096210   2.202246   2.804363   3.533345   3.569473
    16  H    1.094903   2.182263   3.475265   4.546273   4.218539
    17  H    1.097736   2.214112   2.845685   4.040711   3.026117
    18  H    2.181597   1.095175   2.122351   2.795379   3.420597
    19  H    2.184710   1.098594   2.143140   3.377315   2.823405
    20  H    4.042318   3.074052   2.220301   1.077574   3.266543
    21  H    3.266822   2.833696   2.152186   3.191730   1.014813
    22  H    5.241979   4.667006   3.296094   3.265815   2.163876
    23  H    8.367527   8.428811   7.288403   7.343458   6.062503
    24  H    7.285956   7.582129   6.546863   6.615197   5.495578
    25  H    9.028013   9.336113   8.284809   8.312584   7.183277
    26  H    8.894557   9.059521   7.849550   7.477697   7.019846
    27  H    9.804303   9.785668   8.484666   8.132817   7.482351
    28  H    6.679611   6.644134   5.378511   4.762120   4.886497
    29  H    9.363514   8.936672   7.506974   7.056374   6.479531
    30  H    8.429724   7.647605   6.156307   5.443644   5.417756
    31  O    6.864194   5.817524   4.613791   3.286881   5.011701
    32  H    7.500961   6.508405   5.392862   4.029184   5.892213
    33  H    6.742023   5.532633   4.422687   3.209818   4.896540
    34  Cu   6.317423   5.578002   4.162012   2.985682   4.123930
    35  C    6.993310   7.139112   6.635884   5.765788   7.351877
    36  H    8.039772   8.230293   7.723412   6.833562   8.402161
    37  H    6.458350   6.796627   6.316871   5.608767   6.921944
    38  H    6.720355   6.855039   6.550556   5.749730   7.442210
    39  C    7.052975   6.897938   6.135897   5.039076   6.776031
    40  H    6.123281   5.858887   5.066088   3.950179   5.753634
    41  H    7.769236   7.471770   6.735979   5.551627   7.465243
    42  C    7.798368   7.675318   6.701879   5.596016   7.048351
    43  H    8.769828   8.711396   7.779476   6.682095   8.128800
    44  H    7.341252   7.380560   6.407772   5.453999   6.618899
    45  C    8.179347   7.810163   6.639417   5.413313   6.845081
    46  O    7.449321   6.901907   5.646776   4.373052   5.828542
    47  N    9.491184   9.092708   7.868369   6.628905   7.977070
    48  H    9.927168   9.406050   8.104827   6.846039   8.128289
    49  H   10.160003   9.860779   8.689770   7.474055   8.822893
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347842   0.000000
     8  C    5.480754   6.213364   0.000000
     9  C    5.596587   6.030058   1.554842   0.000000
    10  C    4.484952   4.762339   2.541880   1.503356   0.000000
    11  C    3.702235   3.692198   3.476018   2.637653   1.386584
    12  N    4.494815   4.786363   3.410755   2.559856   1.403501
    13  C    3.767119   3.805723   4.483493   3.699949   2.264110
    14  N    3.184254   2.947336   4.537248   3.756187   2.275823
    15  H    4.484482   4.487166   8.073523   8.451880   7.773161
    16  H    5.426860   5.612190   9.269065   9.816785   9.150025
    17  H    4.220285   4.729549   7.597849   8.255879   7.684803
    18  H    4.376623   4.126146   9.302883   9.532760   8.535077
    19  H    4.075342   4.352676   8.874154   9.335084   8.426701
    20  H    3.243636   2.186582   8.133336   7.926398   6.704218
    21  H    2.117023   3.181940   6.210596   6.796764   6.009287
    22  H    1.076462   2.165848   4.679128   4.836291   3.762174
    23  H    5.326570   6.204524   1.097186   2.209175   2.830220
    24  H    4.900261   5.656395   1.096478   2.201945   2.818000
    25  H    6.518642   7.264067   1.095100   2.184423   3.479159
    26  H    6.078941   6.369603   2.177650   1.095597   2.127612
    27  H    6.437352   6.865974   2.185291   1.097977   2.142530
    28  H    3.896845   3.766425   3.778232   3.068628   2.222257
    29  H    5.263385   5.659812   3.593497   2.846504   2.153065
    30  H    4.094766   4.076519   5.402382   4.676533   3.299569
    31  O    4.178726   2.937200   8.243553   7.567323   6.112991
    32  H    5.081964   3.799217   8.878868   8.088870   6.656798
    33  H    4.223004   3.072558   8.755325   8.195392   6.731704
    34  Cu   2.994425   1.965003   6.268045   5.599756   4.178261
    35  C    7.041535   6.068392   9.108023   8.494947   7.742302
    36  H    8.036409   7.064126   9.693458   8.990063   8.322986
    37  H    6.674285   5.868640   8.389266   7.897998   7.275615
    38  H    7.295453   6.293997   9.864726   9.345071   8.539863
    39  C    6.249555   5.140423   8.585643   7.828452   6.881782
    40  H    5.280398   4.139234   8.177027   7.537497   6.493122
    41  H    6.918791   5.706543   9.504269   8.669582   7.643679
    42  C    6.288035   5.302301   7.688545   6.747189   5.886015
    43  H    7.362852   6.393438   8.336007   7.310130   6.575086
    44  H    5.891269   5.089393   6.814870   5.965157   5.248663
    45  C    5.870500   4.846217   7.388418   6.300945   5.234256
    46  O    4.808786   3.720303   7.066959   6.097979   4.832439
    47  N    6.898458   5.934352   7.817015   6.542122   5.553681
    48  H    6.960701   6.028654   7.884049   6.551111   5.480367
    49  H    7.780108   6.835605   8.312609   7.000203   6.174774
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210479   0.000000
    13  C    2.219061   1.364952   0.000000
    14  N    1.404774   2.207999   1.349143   0.000000
    15  H    6.734905   8.383763   7.841729   6.798365   0.000000
    16  H    8.205181   9.636114   9.071917   8.162605   1.772441
    17  H    6.885895   8.195080   7.784135   6.965411   1.778745
    18  H    7.448045   8.763579   7.900172   7.013651   2.547885
    19  H    7.554455   8.553999   7.810774   7.142166   3.100550
    20  H    5.463131   6.850294   5.804636   4.801902   3.804924
    21  H    5.422104   6.129772   5.654708   5.189159   3.814183
    22  H    3.270449   3.648813   3.099220   2.820651   5.361638
    23  H    3.852947   3.257306   4.330566   4.639791   8.308389
    24  H    3.327925   3.833254   4.653972   4.432545   7.065327
    25  H    4.443066   4.356578   5.509064   5.575904   8.810377
    26  H    2.847880   3.385036   4.364951   4.148080   8.455512
    27  H    3.441226   2.727003   4.026960   4.369813   9.519124
    28  H    1.077783   3.267315   3.243010   2.181314   6.160318
    29  H    3.192691   1.015332   2.119916   3.183379   9.261031
    30  H    3.268329   2.167385   1.078629   2.171631   8.370809
    31  O    4.990427   5.855623   4.558957   3.846276   6.614455
    32  H    5.504507   6.452602   5.187264   4.438702   7.157571
    33  H    5.664191   6.374490   5.045356   4.464812   6.627706
    34  Cu   3.001835   4.129785   2.986364   1.966060   5.995654
    35  C    6.444213   8.548198   7.946335   6.618586   5.993454
    36  H    7.084975   9.171009   8.634523   7.333936   7.018003
    37  H    6.025231   8.203987   7.731235   6.389082   5.418287
    38  H    7.204631   9.288869   8.600307   7.270346   5.732370
    39  C    5.551369   7.506875   6.773319   5.492277   6.178735
    40  H    5.115755   7.035665   6.210940   4.918713   5.322162
    41  H    6.325178   8.138747   7.301742   6.092723   6.939986
    42  C    4.670308   6.576672   6.011556   4.793835   6.950827
    43  H    5.466932   7.306522   6.833659   5.683287   7.875598
    44  H    4.064082   6.120885   5.727260   4.472324   6.476473
    45  C    4.080536   5.652910   4.954041   3.885109   7.479172
    46  O    3.608659   5.043439   4.120285   3.043059   6.878981
    47  N    4.639038   5.865720   5.276142   4.457345   8.805162
    48  H    4.703755   5.559256   4.915653   4.321638   9.325901
    49  H    5.330862   6.600120   6.141403   5.328438   9.405634
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767559   0.000000
    18  H    2.496461   3.105482   0.000000
    19  H    2.509206   2.552536   1.757244   0.000000
    20  H    4.840442   4.676792   2.830766   3.888934   0.000000
    21  H    4.162797   2.778859   3.852324   2.816916   4.223119
    22  H    6.290427   4.915337   5.416121   4.947617   4.252212
    23  H    9.361983   7.652102   9.321603   8.723681   8.242707
    24  H    8.265209   6.602604   8.439382   8.038336   7.447237
    25  H    9.985621   8.301149  10.204272   9.751098   9.130798
    26  H    9.925480   8.432325   9.728612   9.683917   8.079842
    27  H   10.859968   9.282960  10.507900  10.269718   8.819471
    28  H    7.741160   6.495352   7.141601   7.403017   5.231001
    29  H   10.443090   8.951270   9.601787   9.275482   7.762882
    30  H    9.488667   8.275719   8.112704   7.981712   5.997687
    31  O    7.740069   7.308465   5.664163   6.422452   2.952411
    32  H    8.337182   8.016119   6.242677   7.172495   3.501435
    33  H    7.556305   7.225374   5.323433   6.013426   2.875228
    34  Cu   7.337036   6.508093   5.759127   6.253640   3.168188
    35  C    7.606298   7.551603   6.859680   8.228161   5.199886
    36  H    8.626925   8.576988   7.942567   9.321072   6.260806
    37  H    7.093471   6.907760   6.656726   7.891000   5.219100
    38  H    7.209256   7.405780   6.435041   7.936226   5.062472
    39  C    7.797667   7.587758   6.642653   7.937719   4.454816
    40  H    6.901518   6.676654   5.616651   6.880597   3.361105
    41  H    8.466125   8.387291   7.091772   8.479946   4.821758
    42  C    8.655693   8.150732   7.603829   8.680898   5.245025
    43  H    9.592213   9.126047   8.609097   9.733179   6.293097
    44  H    8.228141   7.575894   7.444366   8.386890   5.283262
    45  C    9.114479   8.484483   7.784357   8.718584   5.137992
    46  O    8.413572   7.752630   6.903166   7.736897   4.162171
    47  N   10.441776   9.756591   9.080019   9.968643   6.377311
    48  H   10.905323  10.163735   9.418359  10.211068   6.647078
    49  H   11.085403  10.430129   9.828404  10.776888   7.186614
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561508   0.000000
    23  H    5.955358   4.400870   0.000000
    24  H    5.463154   4.240293   1.780351   0.000000
    25  H    7.099943   5.736062   1.769989   1.772105   0.000000
    26  H    7.288727   5.460564   3.099349   2.533960   2.501653
    27  H    7.677560   5.599329   2.557524   3.100102   2.502893
    28  H    5.468253   3.701690   4.361582   3.387913   4.638904
    29  H    6.762023   4.328556   3.240653   4.237027   4.410314
    30  H    5.966650   3.471306   5.103824   5.611758   6.418966
    31  O    5.993823   4.701537   8.295242   7.905366   9.296883
    32  H    6.889539   5.604738   9.004757   8.556569   9.905422
    33  H    5.843659   4.815249   8.712168   8.393949   9.829714
    34  Cu   5.049966   3.280910   6.395030   5.936275   7.308639
    35  C    8.174239   7.689442   9.792591   8.428328   9.782015
    36  H    9.217978   8.627058  10.444162   9.065584  10.300970
    37  H    7.663171   7.279497   9.115190   7.649534   9.008331
    38  H    8.258002   8.056815  10.497192   9.124338  10.568023
    39  C    7.687870   6.848091   9.176107   8.018039   9.363007
    40  H    6.685271   5.959297   8.672011   7.563399   9.024591
    41  H    8.418264   7.542373  10.053832   8.986690  10.308787
    42  C    7.925508   6.657882   8.345217   7.262622   8.412853
    43  H    8.991593   7.691962   9.061861   7.964253   8.975649
    44  H    7.417737   6.194877   7.537330   6.336697   7.489388
    45  C    7.756951   6.116758   7.911393   7.122435   8.202227
    46  O    6.769374   5.092845   7.436210   6.779562   7.990207
    47  N    8.869144   7.003342   8.345965   7.721120   8.568660
    48  H    9.014161   6.975709   8.309884   7.898114   8.668237
    49  H    9.700441   7.882357   8.928680   8.228895   8.974797
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756764   0.000000
    28  H    2.928152   4.003594   0.000000
    29  H    3.788543   2.645959   4.224873   0.000000
    30  H    5.394062   4.875316   4.254041   2.563876   0.000000
    31  O    7.799178   8.194363   5.142583   6.675486   4.422906
    32  H    8.226886   8.689407   5.576855   7.275508   5.067463
    33  H    8.506695   8.824082   5.862446   7.141754   4.775833
    34  Cu   5.827182   6.293128   3.189485   5.053932   3.264286
    35  C    7.968022   9.381734   5.574316   9.548371   8.577194
    36  H    8.366468   9.822948   6.202967  10.149401   9.283905
    37  H    7.335568   8.835669   5.063672   9.200702   8.459174
    38  H    8.874957  10.265552   6.361450  10.299786   9.167106
    39  C    7.424484   8.646560   4.852197   8.497311   7.307467
    40  H    7.264378   8.400597   4.482694   8.039282   6.701099
    41  H    8.298460   9.428321   5.733540   9.105870   7.713952
    42  C    6.265284   7.474366   3.997279   7.527623   6.641540
    43  H    6.715586   7.964379   4.789260   8.213719   7.468905
    44  H    5.417272   6.762782   3.231055   7.080288   6.495453
    45  C    6.000566   6.902563   3.743371   6.558489   5.451879
    46  O    6.010978   6.732706   3.471188   5.970381   4.503951
    47  N    6.213212   6.956018   4.469137   6.652923   5.701707
    48  H    6.356720   6.845784   4.765626   6.259169   5.194714
    49  H    6.537875   7.377394   5.058612   7.355285   6.617264
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976405   0.000000
    33  H    0.976388   1.630036   0.000000
    34  Cu   2.006319   2.638027   2.701185   0.000000
    35  C    5.913393   5.639167   6.581410   5.558401   0.000000
    36  H    6.727272   6.353340   7.444693   6.382605   1.097081
    37  H    6.233020   6.116400   6.895845   5.559454   1.098153
    38  H    6.104729   5.823338   6.645552   6.010532   1.095669
    39  C    4.541077   4.204177   5.291631   4.292582   1.541898
    40  H    3.757831   3.588947   4.432800   3.528926   2.175045
    41  H    4.532748   3.983410   5.248134   4.719175   2.174749
    42  C    4.790466   4.502916   5.688140   4.080452   2.557264
    43  H    5.722790   5.324872   6.633035   5.098124   2.809602
    44  H    5.193356   5.097643   6.067151   4.089621   2.750389
    45  C    3.884257   3.585650   4.850445   3.203893   3.918538
    46  O    2.684143   2.578719   3.650759   1.976317   4.421922
    47  N    4.696830   4.295004   5.665024   4.115745   4.941328
    48  H    4.577181   4.194952   5.512243   4.097486   5.860849
    49  H    5.649643   5.188787   6.614301   5.075849   4.998953
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.775437   0.000000
    38  H    1.766845   1.773398   0.000000
    39  C    2.194617   2.196491   2.182767   0.000000
    40  H    3.094751   2.540425   2.512432   1.098202   0.000000
    41  H    2.536107   3.096445   2.509506   1.098687   1.768545
    42  C    2.827056   2.821782   3.511287   1.552898   2.174642
    43  H    2.635746   3.177200   3.811530   2.186768   3.083132
    44  H    3.111146   2.563559   3.761001   2.172593   2.528880
    45  C    4.263074   4.213049   4.733056   2.561828   2.757652
    46  O    5.014029   4.654377   5.057980   2.973677   2.667076
    47  N    5.051731   5.289822   5.802330   3.673070   4.041358
    48  H    6.026012   6.211337   6.669632   4.505432   4.726697
    49  H    4.888545   5.374033   5.917374   3.936432   4.531398
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.181230   0.000000
    43  H    2.522459   1.096405   0.000000
    44  H    3.079358   1.100603   1.763539   0.000000
    45  C    2.834374   1.517233   2.157306   2.128159   0.000000
    46  O    3.254804   2.445142   3.327956   2.832056   1.291072
    47  N    3.725953   2.468727   2.561769   3.070113   1.345191
    48  H    4.482226   3.406503   3.575698   3.953241   2.058292
    49  H    3.945355   2.652044   2.307044   3.257548   2.064500
                   46         47         48         49
    46  O    0.000000
    47  N    2.284022   0.000000
    48  H    2.522047   1.016263   0.000000
    49  H    3.207240   1.014584   1.739555   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.867250   -2.027460    1.842635
      2          6           0        4.788000   -1.833515    0.302342
      3          6           0        3.377146   -1.642474   -0.176829
      4          6           0        2.689815   -0.526770   -0.627124
      5          7           0        2.420196   -2.669064   -0.154808
      6          6           0        1.216566   -2.185266   -0.569679
      7          7           0        1.344584   -0.875111   -0.859133
      8          6           0       -3.220835   -3.701062    2.267663
      9          6           0       -3.889436   -2.412660    1.710414
     10          6           0       -3.097076   -1.792407    0.593484
     11          6           0       -2.047385   -0.886465    0.599202
     12          7           0       -3.273933   -2.127440   -0.757919
     13          6           0       -2.356535   -1.464528   -1.520822
     14          7           0       -1.593810   -0.695402   -0.716532
     15          1           0        4.443783   -1.166426    2.372703
     16          1           0        5.913549   -2.131249    2.148085
     17          1           0        4.337243   -2.930594    2.171975
     18          1           0        5.377070   -0.957384    0.011136
     19          1           0        5.243059   -2.696388   -0.202911
     20          1           0        3.063267    0.473762   -0.770767
     21          1           0        2.604392   -3.629804    0.115184
     22          1           0        0.316281   -2.769834   -0.650535
     23          1           0       -3.126824   -4.474867    1.495519
     24          1           0       -2.223119   -3.486689    2.668751
     25          1           0       -3.828887   -4.113611    3.079648
     26          1           0       -3.994774   -1.681188    2.519232
     27          1           0       -4.906096   -2.642347    1.365159
     28          1           0       -1.596461   -0.390914    1.443424
     29          1           0       -3.987415   -2.756205   -1.113583
     30          1           0       -2.283723   -1.540342   -2.594317
     31          8           0        0.973030    1.452206   -2.612040
     32          1           0        0.875549    2.420593   -2.690086
     33          1           0        1.658265    1.086114   -3.203447
     34         29           0       -0.070825    0.435714   -1.232755
     35          6           0        1.527169    4.061294    2.665631
     36          1           0        1.077282    4.943772    3.137246
     37          1           0        1.406290    3.212302    3.351590
     38          1           0        2.599826    4.258043    2.559858
     39          6           0        0.891588    3.772039    1.290924
     40          1           0        1.380930    2.903560    0.830123
     41          1           0        1.050205    4.628272    0.620986
     42          6           0       -0.629794    3.487632    1.417421
     43          1           0       -1.141740    4.360178    1.840126
     44          1           0       -0.776533    2.658807    2.126535
     45          6           0       -1.272434    3.088852    0.102132
     46          8           0       -0.714673    2.217532   -0.670247
     47          7           0       -2.438779    3.656611   -0.253995
     48          1           0       -2.891241    3.406210   -1.128848
     49          1           0       -2.875136    4.372214    0.317745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1996538      0.1845940      0.1279415
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2133.8499931276 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12832 LenP2D=   49913.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.73D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998731   -0.011742    0.000241   -0.048979 Ang=  -5.77 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58325803     A.U. after   20 cycles
            NFock= 20  Conv=0.69D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12832 LenP2D=   49913.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012534   -0.000066139    0.000389606
      3        6           0.000081171   -0.000081951    0.000408689
      4        6          -0.000091785   -0.000083360    0.000516658
      5        7           0.000019266    0.000374706   -0.001123882
      6        6           0.000040067   -0.000514559   -0.000240236
      7        7           0.000028653    0.000442846   -0.000784758
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000208530    0.000193936    0.000536141
     10        6           0.000826965   -0.001055346   -0.000630495
     11        6          -0.000807189    0.001026075    0.000080477
     12        7          -0.000352887    0.001071898    0.000324774
     13        6           0.000296483   -0.001741820   -0.000255656
     14        7          -0.000245437    0.000135304   -0.000127313
     15        1          -0.000003982    0.000052246   -0.000000282
     16        1          -0.000002409    0.000071845    0.000016620
     17        1          -0.000004072   -0.000087433   -0.000156826
     18        1           0.000037865   -0.000080305    0.000139341
     19        1          -0.000005108   -0.000005187   -0.000093660
     20        1           0.000015764   -0.000117456    0.000201782
     21        1          -0.000060895   -0.000032544    0.000026419
     22        1           0.000041706    0.000006916    0.000300750
     23        1          -0.000032119   -0.000052641    0.000045244
     24        1           0.000024807   -0.000074803   -0.000017891
     25        1           0.000013229   -0.000122975   -0.000062968
     26        1          -0.000037687   -0.000024580    0.000025294
     27        1          -0.000019665    0.000039402    0.000055262
     28        1           0.000016910   -0.000031885   -0.000025457
     29        1          -0.000199332    0.000225989   -0.000000865
     30        1           0.000136106   -0.000006499   -0.000016203
     31        8          -0.002540415    0.002778278    0.000065287
     32        1           0.001022455   -0.000453224    0.000213993
     33        1           0.000586563   -0.000829432   -0.000907856
     34       29           0.000252464    0.000307165    0.002223310
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000007213    0.000149063    0.000106311
     37        1           0.000008025   -0.000033590   -0.000010512
     38        1          -0.000055665   -0.000023058    0.000127630
     39        6           0.000251865    0.000049171    0.000602909
     40        1          -0.000035812    0.000159999   -0.000167599
     41        1           0.000068207   -0.000058455    0.000113568
     42        6          -0.000820880   -0.000520389   -0.000829392
     43        1           0.000127269   -0.000080264   -0.000018447
     44        1           0.000267565    0.000196928   -0.000269924
     45        6           0.001693536    0.001091797    0.001358483
     46        8           0.001059616   -0.001567996   -0.000839096
     47        7          -0.001085100   -0.000584158   -0.000872994
     48        1           0.000056727    0.000112144    0.000285288
     49        1          -0.000163834    0.000191130    0.000022970
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002778278 RMS     0.000582848

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001595826 RMS     0.000315804
 Search for a local minimum.
 Step number   5 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -5.85D-04 DEPred=-5.88D-04 R= 9.96D-01
 TightC=F SS=  1.41D+00  RLast= 6.01D-01 DXNew= 1.4270D+00 1.8023D+00
 Trust test= 9.96D-01 RLast= 6.01D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00156   0.00230   0.00230   0.00231   0.00241
     Eigenvalues ---    0.00530   0.00639   0.00803   0.00844   0.01397
     Eigenvalues ---    0.01420   0.01429   0.01629   0.01873   0.01880
     Eigenvalues ---    0.01915   0.01956   0.02017   0.02093   0.02134
     Eigenvalues ---    0.02236   0.02262   0.02293   0.02358   0.02405
     Eigenvalues ---    0.02540   0.02667   0.03375   0.03544   0.03621
     Eigenvalues ---    0.03738   0.03947   0.04067   0.04284   0.04760
     Eigenvalues ---    0.05301   0.05311   0.05342   0.05346   0.05354
     Eigenvalues ---    0.05361   0.05468   0.05565   0.05566   0.06224
     Eigenvalues ---    0.08050   0.08567   0.09283   0.09368   0.09410
     Eigenvalues ---    0.09610   0.12005   0.12133   0.12753   0.12814
     Eigenvalues ---    0.12929   0.13444   0.15222   0.15769   0.15935
     Eigenvalues ---    0.15990   0.15993   0.15994   0.15996   0.15997
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16012   0.16026   0.16080   0.16304   0.18066
     Eigenvalues ---    0.21891   0.22145   0.22286   0.22433   0.22800
     Eigenvalues ---    0.22825   0.23470   0.23567   0.24147   0.24497
     Eigenvalues ---    0.24838   0.24987   0.27219   0.27372   0.27742
     Eigenvalues ---    0.28345   0.30326   0.31836   0.32060   0.33438
     Eigenvalues ---    0.33577   0.33831   0.33857   0.33871   0.33929
     Eigenvalues ---    0.33944   0.33959   0.33974   0.34048   0.34076
     Eigenvalues ---    0.34122   0.34161   0.34174   0.34180   0.34196
     Eigenvalues ---    0.34222   0.36183   0.36269   0.36337   0.36407
     Eigenvalues ---    0.39558   0.40024   0.42659   0.43000   0.44939
     Eigenvalues ---    0.45095   0.45137   0.45176   0.45321   0.45548
     Eigenvalues ---    0.50195   0.50683   0.51359   0.51689   0.53419
     Eigenvalues ---    0.53722   0.56040   0.700961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-1.05917590D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.96431    0.44213   -1.30912    3.19322   -2.29053
 Iteration  1 RMS(Cart)=  0.07166460 RMS(Int)=  0.00112186
 Iteration  2 RMS(Cart)=  0.00209643 RMS(Int)=  0.00015299
 New curvilinear step failed, DQL= 1.41D-05 SP=-9.75D-02.
 ITry= 1 IFail=1 DXMaxC= 2.75D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06572856 RMS(Int)=  0.00092627
 Iteration  2 RMS(Cart)=  0.00172860 RMS(Int)=  0.00012963
 New curvilinear step failed, DQL= 9.57D-06 SP=-1.26D-01.
 ITry= 2 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05985841 RMS(Int)=  0.00075108
 Iteration  2 RMS(Cart)=  0.00139916 RMS(Int)=  0.00010983
 New curvilinear step failed, DQL= 6.27D-06 SP=-1.60D-01.
 ITry= 3 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05407883 RMS(Int)=  0.00059646
 Iteration  2 RMS(Cart)=  0.00110829 RMS(Int)=  0.00009382
 New curvilinear step failed, DQL= 3.93D-06 SP=-1.97D-01.
 ITry= 4 IFail=1 DXMaxC= 2.16D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04842563 RMS(Int)=  0.00046266
 Iteration  2 RMS(Cart)=  0.00085624 RMS(Int)=  0.00008172
 New curvilinear step failed, DQL= 2.35D-06 SP=-2.24D-01.
 ITry= 5 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04295205 RMS(Int)=  0.00034999
 Iteration  2 RMS(Cart)=  0.00064337 RMS(Int)=  0.00007345
 New curvilinear step failed, DQL= 1.32D-06 SP=-2.19D-01.
 ITry= 6 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03773977 RMS(Int)=  0.00025889
 Iteration  2 RMS(Cart)=  0.00047024 RMS(Int)=  0.00006854
 New curvilinear step failed, DQL= 7.05D-07 SP=-1.79D-01.
 ITry= 7 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03291664 RMS(Int)=  0.00018990
 Iteration  2 RMS(Cart)=  0.00033749 RMS(Int)=  0.00006615
 New curvilinear step failed, DQL= 3.60D-07 SP=-1.27D-01.
 ITry= 8 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02868329 RMS(Int)=  0.00014318
 Iteration  2 RMS(Cart)=  0.00024505 RMS(Int)=  0.00006525
 New curvilinear step failed, DQL= 3.83D-07 SP=-4.21D-02.
 ITry= 9 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02534100 RMS(Int)=  0.00011724
 Iteration  2 RMS(Cart)=  0.00019021 RMS(Int)=  0.00006493
 New curvilinear step failed, DQL= 1.02D-07 SP=-9.47D-02.
 ITry=10 IFail=1 DXMaxC= 9.38D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01438924 RMS(Int)=  0.01716346 XScale=  4.99763918
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01438472 RMS(Int)=  0.01286892 XScale=  2.49773332
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01436751 RMS(Int)=  0.00857777 XScale=  1.66458152
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01432701 RMS(Int)=  0.00430159 XScale=  1.24818208
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01422505 RMS(Int)=  0.00043298 XScale=  0.99860754
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00284501 RMS(Int)=  0.00344652 XScale=  1.18881570
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00283865 RMS(Int)=  0.00259236 XScale=  1.13487219
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00282987 RMS(Int)=  0.00173973 XScale=  1.08566137
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00281644 RMS(Int)=  0.00089191 XScale=  1.04062952
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00279082 RMS(Int)=  0.00017451 XScale=  0.99940828
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00017190 RMS(Int)=  0.00015007 XScale=  0.99982940
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000215 RMS(Int)=  0.00015004 XScale=  0.99986010
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001243 RMS(Int)=  0.00001189 XScale=  5.06901093
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001243 RMS(Int)=  0.00000906 XScale=  2.53483381
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001244 RMS(Int)=  0.00000632 XScale=  1.69011660
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001245 RMS(Int)=  0.00000382 XScale=  1.26776146
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001248 RMS(Int)=  0.00000247 XScale=  1.01433494
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000247 XScale=  1.01435634
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00003   0.00000   0.00000   0.00001  -7.67618
    Y1        6.25071   0.00021   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00026   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00023   0.00000   0.00000   0.00001   7.77060
    Y8        4.32171  -0.00016   0.00000   0.00000   0.00001   4.32172
    Z8        4.84352   0.00016   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00045   0.00000   0.00000  -0.00001  -5.43851
   Y35       -6.71216   0.00030   0.00000   0.00000  -0.00001  -6.71216
   Z35        4.72043   0.00031   0.00000   0.00000   0.00000   4.72043
    R1        2.93754  -0.00042   0.00034  -0.00219  -0.00185   2.93569
    R2        2.07154  -0.00005  -0.00043  -0.00008  -0.00051   2.07103
    R3        2.06907   0.00003   0.00032   0.00018   0.00050   2.06957
    R4        2.07442  -0.00011   0.00031  -0.00054  -0.00024   2.07418
    R5        2.83875  -0.00016  -0.00034  -0.00043  -0.00094   2.83781
    R6        2.06958  -0.00003   0.00026  -0.00009   0.00016   2.06974
    R7        2.07604   0.00004   0.00009   0.00021   0.00030   2.07635
    R8        2.61847  -0.00034   0.00002  -0.00074  -0.00075   2.61772
    R9        2.65244   0.00009  -0.00005   0.00031   0.00022   2.65266
   R10        2.66231  -0.00008   0.00040  -0.00006   0.00028   2.66260
   R11        2.03632   0.00004   0.00024   0.00036   0.00060   2.03692
   R12        2.57371   0.00006   0.00014  -0.00006  -0.00002   2.57369
   R13        1.91772  -0.00003   0.00032  -0.00007   0.00025   1.91797
   R14        2.54705  -0.00039   0.00028  -0.00073  -0.00046   2.54659
   R15        2.03422   0.00003   0.00008   0.00003   0.00012   2.03433
   R16        3.71332  -0.00047   0.00242   0.00026   0.00254   3.71586
   R17        2.93823  -0.00019   0.00010  -0.00074  -0.00057   2.93766
   R18        2.07338  -0.00007   0.00018  -0.00032  -0.00014   2.07324
   R19        2.07204  -0.00004  -0.00001  -0.00006  -0.00008   2.07197
   R20        2.06944  -0.00006   0.00019  -0.00023  -0.00004   2.06940
   R21        2.84093   0.00034  -0.00087   0.00157   0.00067   2.84160
   R22        2.07038   0.00004   0.00006   0.00011   0.00017   2.07055
   R23        2.07488  -0.00004   0.00004  -0.00025  -0.00021   2.07467
   R24        2.62026   0.00018  -0.00094   0.00113   0.00016   2.62042
   R25        2.65223  -0.00007   0.00062  -0.00011   0.00048   2.65272
   R26        2.65464  -0.00017  -0.00064  -0.00044  -0.00109   2.65355
   R27        2.03671  -0.00002   0.00015   0.00000   0.00015   2.03686
   R28        2.57938   0.00021   0.00053  -0.00001   0.00051   2.57989
   R29        1.91870  -0.00009   0.00018  -0.00021  -0.00003   1.91867
   R30        2.54951  -0.00013   0.00019  -0.00010   0.00011   2.54962
   R31        2.03831   0.00002   0.00002   0.00007   0.00009   2.03841
   R32        3.71532  -0.00048  -0.00160  -0.00364  -0.00528   3.71003
   R33        1.84514   0.00019   0.00107   0.00006   0.00113   1.84627
   R34        1.84511  -0.00025   0.00305  -0.00092   0.00212   1.84723
   R35        3.79139   0.00060  -0.00341  -0.00947  -0.01288   3.77851
   R36        3.73470   0.00102   0.00099   0.01229   0.01334   3.74804
   R37        2.07318  -0.00009   0.00091  -0.00038   0.00052   2.07371
   R38        2.07521  -0.00003   0.00044   0.00001   0.00045   2.07565
   R39        2.07052   0.00003  -0.00005   0.00022   0.00017   2.07068
   R40        2.91377   0.00018  -0.00120   0.00128   0.00011   2.91388
   R41        2.07530   0.00022  -0.00013   0.00079   0.00066   2.07596
   R42        2.07622  -0.00006   0.00109  -0.00060   0.00049   2.07670
   R43        2.93455   0.00014   0.00016   0.00246   0.00272   2.93727
   R44        2.07190   0.00009   0.00032  -0.00004   0.00027   2.07218
   R45        2.07984   0.00004   0.00029  -0.00009   0.00020   2.08004
   R46        2.86716  -0.00016  -0.00038  -0.00033  -0.00067   2.86649
   R47        2.43977  -0.00025   0.00100   0.00051   0.00139   2.44116
   R48        2.54204  -0.00050  -0.00029  -0.00192  -0.00223   2.53981
   R49        1.92046  -0.00020   0.00065  -0.00031   0.00034   1.92079
   R50        1.91729  -0.00017   0.00046  -0.00041   0.00005   1.91733
    A1        1.94061   0.00007   0.00035   0.00108   0.00142   1.94203
    A2        1.91450   0.00006  -0.00137   0.00019  -0.00117   1.91332
    A3        1.95553  -0.00022   0.00119  -0.00229  -0.00110   1.95443
    A4        1.88464  -0.00001  -0.00004   0.00061   0.00056   1.88520
    A5        1.89087   0.00005   0.00017   0.00023   0.00039   1.89126
    A6        1.87517   0.00006  -0.00033   0.00025  -0.00008   1.87509
    A7        1.96039  -0.00020   0.00065   0.00050   0.00078   1.96118
    A8        1.91332  -0.00001   0.00032  -0.00073  -0.00032   1.91299
    A9        1.91410   0.00011   0.00026   0.00032   0.00069   1.91479
   A10        1.89506   0.00010  -0.00059   0.00060   0.00012   1.89518
   A11        1.92007   0.00001  -0.00080  -0.00115  -0.00184   1.91824
   A12        1.85798   0.00000   0.00014   0.00047   0.00056   1.85854
   A13        2.30762  -0.00022  -0.00007  -0.00050  -0.00054   2.30708
   A14        2.14397   0.00023   0.00000   0.00103   0.00090   2.14487
   A15        1.82949  -0.00001   0.00030  -0.00031   0.00002   1.82952
   A16        1.90506  -0.00005   0.00018  -0.00033  -0.00027   1.90479
   A17        2.23831   0.00005  -0.00061  -0.00031  -0.00087   2.23744
   A18        2.13951   0.00000   0.00046   0.00015   0.00066   2.14017
   A19        1.91552  -0.00001  -0.00038   0.00059   0.00011   1.91563
   A20        2.18077  -0.00005   0.00035  -0.00077  -0.00043   2.18035
   A21        2.18676   0.00007   0.00006   0.00039   0.00045   2.18721
   A22        1.90368  -0.00015   0.00065  -0.00099  -0.00042   1.90326
   A23        2.17620  -0.00003  -0.00020   0.00002  -0.00022   2.17598
   A24        2.20330   0.00017  -0.00033   0.00098   0.00061   2.20391
   A25        1.87095   0.00022  -0.00052   0.00092   0.00044   1.87139
   A26        2.15815  -0.00077   0.00133   0.00157   0.00296   2.16111
   A27        2.24062   0.00054  -0.00084  -0.00036  -0.00141   2.23922
   A28        1.94876   0.00006   0.00044   0.00095   0.00138   1.95014
   A29        1.93946  -0.00008   0.00033  -0.00096  -0.00063   1.93883
   A30        1.91680  -0.00017   0.00002  -0.00115  -0.00113   1.91567
   A31        1.89373   0.00003   0.00018   0.00040   0.00058   1.89431
   A32        1.87937   0.00007  -0.00067   0.00039  -0.00028   1.87909
   A33        1.88353   0.00010  -0.00035   0.00042   0.00007   1.88360
   A34        1.96222   0.00020  -0.00138   0.00239   0.00087   1.96309
   A35        1.90710   0.00003  -0.00090   0.00115   0.00028   1.90738
   A36        1.91508  -0.00019   0.00188  -0.00259  -0.00067   1.91441
   A37        1.90044  -0.00008  -0.00030  -0.00017  -0.00043   1.90001
   A38        1.91847  -0.00002   0.00084  -0.00062   0.00027   1.91874
   A39        1.85749   0.00004  -0.00010  -0.00027  -0.00038   1.85710
   A40        2.29896  -0.00027  -0.00120  -0.00026  -0.00147   2.29750
   A41        2.15373   0.00035   0.00083   0.00021   0.00110   2.15483
   A42        1.82899  -0.00009   0.00028  -0.00026  -0.00005   1.82893
   A43        1.90650   0.00005   0.00028   0.00019   0.00037   1.90687
   A44        2.24001  -0.00001  -0.00040  -0.00037  -0.00080   2.23921
   A45        2.13652  -0.00003   0.00032   0.00026   0.00055   2.13707
   A46        1.91511   0.00002  -0.00026   0.00000  -0.00042   1.91468
   A47        2.18177   0.00005   0.00006   0.00041   0.00045   2.18222
   A48        2.18618  -0.00007   0.00025  -0.00049  -0.00028   2.18590
   A49        1.90037  -0.00004  -0.00034   0.00048   0.00007   1.90044
   A50        2.17426  -0.00010   0.00003  -0.00094  -0.00088   2.17338
   A51        2.20833   0.00015   0.00031   0.00062   0.00096   2.20929
   A52        1.87369   0.00007   0.00035  -0.00020   0.00012   1.87382
   A53        2.18253  -0.00045   0.00004   0.00777   0.00771   2.19025
   A54        2.22608   0.00038  -0.00033  -0.00704  -0.00737   2.21872
   A55        1.97525   0.00004   0.00064   0.00156   0.00234   1.97758
   A56        2.10075  -0.00158  -0.00164  -0.01251  -0.01403   2.08672
   A57        2.20382   0.00160   0.00048   0.01190   0.01251   2.21633
   A58        1.69538   0.00032  -0.00091   0.00322   0.00195   1.69733
   A59        1.66486  -0.00051   0.00134  -0.00023   0.00134   1.66620
   A60        2.46863   0.00098   0.00314   0.01633   0.01915   2.48778
   A61        2.63628   0.00005   0.00136   0.00668   0.00799   2.64426
   A62        1.76359  -0.00074   0.00022  -0.00367  -0.00304   1.76055
   A63        1.47905   0.00042  -0.00327  -0.01298  -0.01620   1.46285
   A64        1.88411  -0.00009   0.00010  -0.00168  -0.00158   1.88253
   A65        1.87394  -0.00011  -0.00037  -0.00025  -0.00063   1.87331
   A66        1.94457   0.00014   0.00003   0.00113   0.00115   1.94573
   A67        1.88272  -0.00006   0.00010  -0.00042  -0.00032   1.88241
   A68        1.94605  -0.00008   0.00093  -0.00138  -0.00045   1.94560
   A69        1.92961   0.00019  -0.00081   0.00251   0.00170   1.93132
   A70        1.91642  -0.00013  -0.00139   0.00211   0.00066   1.91707
   A71        1.91552  -0.00027   0.00188  -0.00270  -0.00087   1.91464
   A72        1.94504   0.00071  -0.00078   0.00356   0.00292   1.94797
   A73        1.87143   0.00012  -0.00018  -0.00099  -0.00114   1.87029
   A74        1.90274  -0.00017  -0.00138   0.00178   0.00033   1.90308
   A75        1.91117  -0.00029   0.00191  -0.00392  -0.00206   1.90911
   A76        1.92102  -0.00017   0.00231  -0.00216   0.00022   1.92124
   A77        1.89761   0.00016  -0.00116   0.00152   0.00039   1.89800
   A78        1.97413   0.00053  -0.00265   0.00299   0.00018   1.97431
   A79        1.86362   0.00011  -0.00043   0.00078   0.00033   1.86395
   A80        1.92369  -0.00019   0.00253  -0.00141   0.00119   1.92488
   A81        1.87983  -0.00047  -0.00060  -0.00177  -0.00236   1.87747
   A82        2.10949   0.00020  -0.00272   0.00509   0.00206   2.11155
   A83        2.07810  -0.00039   0.00084  -0.00171  -0.00141   2.07668
   A84        2.09560   0.00019   0.00258  -0.00337  -0.00087   2.09472
   A85        2.10591   0.00011  -0.00012  -0.00017  -0.00058   2.10532
   A86        2.11929  -0.00023   0.00006  -0.00097  -0.00119   2.11810
   A87        2.05716   0.00013   0.00118   0.00143   0.00233   2.05948
   A88        2.77987   0.00080   0.01061  -0.01127  -0.00102   2.77885
   A89        2.95529  -0.00060  -0.00575  -0.03023  -0.03640   2.91890
    D1       -1.02770   0.00001   0.00387  -0.01257  -0.00870  -1.03640
    D2        1.08069  -0.00001   0.00377  -0.01199  -0.00826   1.07243
    D3        3.11469   0.00005   0.00426  -0.01166  -0.00738   3.10731
    D4       -3.11105  -0.00007   0.00459  -0.01413  -0.00953  -3.12059
    D5       -1.00266  -0.00009   0.00449  -0.01355  -0.00910  -1.01176
    D6        1.03134  -0.00002   0.00499  -0.01323  -0.00821   1.02313
    D7        1.09115  -0.00003   0.00515  -0.01311  -0.00796   1.08319
    D8       -3.08365  -0.00006   0.00505  -0.01253  -0.00752  -3.09117
    D9       -1.04965   0.00001   0.00554  -0.01221  -0.00663  -1.05628
   D10        1.85568   0.00003   0.00603   0.01993   0.02591   1.88159
   D11       -1.20499   0.00002   0.00254   0.01558   0.01815  -1.18684
   D12       -0.26319   0.00012   0.00562   0.02012   0.02574  -0.23746
   D13        2.95933   0.00010   0.00213   0.01577   0.01798   2.97730
   D14       -2.29009   0.00005   0.00624   0.01985   0.02602  -2.26407
   D15        0.93243   0.00003   0.00275   0.01551   0.01826   0.95069
   D16       -3.06248   0.00015  -0.00656   0.00946   0.00308  -3.05940
   D17        0.05265   0.00003  -0.00157  -0.01120  -0.01274   0.03991
   D18        0.00880   0.00018  -0.00355   0.01329   0.00986   0.01866
   D19        3.12393   0.00005   0.00144  -0.00737  -0.00596   3.11797
   D20        3.07674  -0.00042  -0.00017  -0.00883  -0.00914   3.06760
   D21       -0.08140   0.00001   0.00024   0.00448   0.00466  -0.07674
   D22       -0.00288  -0.00041  -0.00282  -0.01214  -0.01505  -0.01793
   D23        3.12216   0.00001  -0.00242   0.00117  -0.00125   3.12091
   D24       -0.01169   0.00012   0.00869  -0.00991  -0.00133  -0.01302
   D25        2.96726   0.00012   0.00820   0.00284   0.01086   2.97812
   D26       -3.12861   0.00023   0.00407   0.00935   0.01345  -3.11516
   D27       -0.14967   0.00024   0.00358   0.02210   0.02565  -0.12402
   D28       -0.00438   0.00051   0.00841   0.00638   0.01482   0.01043
   D29        3.13464   0.00033  -0.00165   0.00956   0.00800  -3.14055
   D30       -3.12936   0.00008   0.00800  -0.00697   0.00096  -3.12839
   D31        0.00966  -0.00010  -0.00206  -0.00380  -0.00585   0.00381
   D32        0.00973  -0.00038  -0.01037   0.00209  -0.00823   0.00150
   D33       -2.95906  -0.00022  -0.01019  -0.01170  -0.02169  -2.98076
   D34       -3.12924  -0.00020  -0.00010  -0.00114  -0.00127  -3.13052
   D35        0.18515  -0.00004   0.00007  -0.01493  -0.01474   0.17041
   D36       -2.77076   0.00065   0.00571   0.02309   0.02876  -2.74200
   D37        0.82736   0.00068   0.00402   0.01426   0.01826   0.84563
   D38       -0.71416   0.00059   0.00719   0.03443   0.04207  -0.67209
   D39        0.17220   0.00058   0.00525   0.03883   0.04394   0.21614
   D40       -2.51286   0.00062   0.00356   0.03000   0.03345  -2.47941
   D41        2.22881   0.00053   0.00673   0.05017   0.05725   2.28606
   D42       -1.06290   0.00003  -0.00326   0.00515   0.00189  -1.06101
   D43        3.10819  -0.00003  -0.00134   0.00300   0.00167   3.10987
   D44        1.07781   0.00001  -0.00178   0.00414   0.00235   1.08016
   D45        1.05410   0.00005  -0.00250   0.00564   0.00314   1.05724
   D46       -1.05800  -0.00001  -0.00058   0.00349   0.00292  -1.05507
   D47       -3.08838   0.00004  -0.00102   0.00463   0.00360  -3.08478
   D48        3.13684   0.00002  -0.00271   0.00481   0.00210   3.13895
   D49        1.02475  -0.00004  -0.00079   0.00266   0.00189   1.02663
   D50       -1.00564   0.00000  -0.00123   0.00380   0.00257  -1.00307
   D51       -1.51351  -0.00003   0.00199  -0.03374  -0.03173  -1.54523
   D52        1.55973  -0.00030  -0.00020  -0.04048  -0.04071   1.51902
   D53        0.60241   0.00009  -0.00026  -0.03085  -0.03111   0.57130
   D54       -2.60754  -0.00018  -0.00245  -0.03759  -0.04009  -2.64764
   D55        2.63089   0.00008  -0.00007  -0.03162  -0.03166   2.59923
   D56       -0.57906  -0.00019  -0.00227  -0.03836  -0.04065  -0.61971
   D57        3.06988   0.00006   0.00437   0.00275   0.00700   3.07688
   D58       -0.05249  -0.00004  -0.00008  -0.00198  -0.00206  -0.05456
   D59       -0.01270   0.00028   0.00624   0.00855   0.01470   0.00200
   D60       -3.13507   0.00018   0.00179   0.00382   0.00564  -3.12943
   D61       -3.07410  -0.00025  -0.00583  -0.00834  -0.01404  -3.08814
   D62        0.08403  -0.00001   0.00091  -0.00311  -0.00215   0.08188
   D63        0.01474  -0.00047  -0.00757  -0.01355  -0.02105  -0.00631
   D64       -3.11031  -0.00023  -0.00084  -0.00832  -0.00916  -3.11948
   D65        0.00630   0.00001  -0.00278  -0.00063  -0.00332   0.00298
   D66       -3.09316   0.00001  -0.00362  -0.01303  -0.01655  -3.10971
   D67        3.13004   0.00010   0.00132   0.00375   0.00509   3.13513
   D68        0.03058   0.00011   0.00049  -0.00865  -0.00814   0.02244
   D69       -0.01137   0.00049   0.00613   0.01368   0.01979   0.00843
   D70       -3.13158   0.00017   0.00495   0.00577   0.01062  -3.12096
   D71        3.11364   0.00026  -0.00062   0.00845   0.00788   3.12152
   D72       -0.00658  -0.00006  -0.00181   0.00053  -0.00129  -0.00786
   D73        0.00312  -0.00031  -0.00204  -0.00796  -0.01006  -0.00694
   D74        3.10121  -0.00034  -0.00116   0.00532   0.00393   3.10514
   D75        3.12281   0.00002  -0.00083   0.00012  -0.00068   3.12213
   D76       -0.06228  -0.00001   0.00004   0.01340   0.01331  -0.04897
   D77        1.43793  -0.00007  -0.00455  -0.03886  -0.04368   1.39425
   D78       -2.83889  -0.00052  -0.00219  -0.02621  -0.02851  -2.86740
   D79       -1.10735  -0.00098  -0.00775  -0.05731  -0.06506  -1.17241
   D80       -1.65294  -0.00005  -0.00559  -0.05406  -0.05981  -1.71274
   D81        0.35342  -0.00051  -0.00322  -0.04142  -0.04463   0.30879
   D82        2.08497  -0.00096  -0.00878  -0.07252  -0.08119   2.00378
   D83       -2.52582  -0.00080  -0.01059  -0.06649  -0.07704  -2.60286
   D84        1.74387  -0.00053  -0.01238  -0.07980  -0.09219   1.65168
   D85       -0.06022   0.00022  -0.00764  -0.05054  -0.05827  -0.11848
   D86        0.52137   0.00009  -0.01151  -0.05328  -0.06475   0.45663
   D87       -1.49212   0.00035  -0.01330  -0.06659  -0.07989  -1.57201
   D88        2.98698   0.00111  -0.00856  -0.03733  -0.04597   2.94100
   D89       -0.02993   0.00004   0.00000  -0.05247  -0.05144  -0.08138
   D90       -2.90569  -0.00072  -0.01041  -0.06770  -0.07817  -2.98385
   D91        1.81590   0.00048   0.00533  -0.04982  -0.04422   1.77168
   D92       -1.05986  -0.00028  -0.00508  -0.06505  -0.07094  -1.13080
   D93       -1.81203   0.00049   0.00603  -0.04594  -0.03935  -1.85138
   D94        1.59541  -0.00027  -0.00438  -0.06117  -0.06608   1.52933
   D95        3.11217  -0.00001  -0.00515   0.01105   0.00588   3.11806
   D96        1.05922   0.00007  -0.00522   0.01261   0.00740   1.06662
   D97       -1.06090   0.00016  -0.00837   0.01703   0.00867  -1.05224
   D98       -1.06464  -0.00009  -0.00436   0.00873   0.00434  -1.06030
   D99       -3.11760  -0.00001  -0.00444   0.01028   0.00586  -3.11173
   D100       1.04547   0.00008  -0.00759   0.01471   0.00713   1.05260
   D101       1.02978  -0.00009  -0.00416   0.00897   0.00479   1.03457
   D102      -1.02318  -0.00001  -0.00423   0.01053   0.00631  -1.01687
   D103       3.13989   0.00008  -0.00738   0.01495   0.00757  -3.13572
   D104       1.06187  -0.00005  -0.00163   0.00216   0.00054   1.06240
   D105      -0.97379  -0.00019  -0.00176   0.00156  -0.00021  -0.97400
   D106      -3.06104  -0.00004   0.00155   0.00085   0.00238  -3.05866
   D107      -3.10323   0.00013  -0.00484   0.00828   0.00347  -3.09976
   D108       1.14429   0.00000  -0.00497   0.00768   0.00272   1.14702
   D109      -0.94295   0.00015  -0.00166   0.00697   0.00531  -0.93764
   D110      -1.06077   0.00002  -0.00476   0.00588   0.00112  -1.05966
   D111      -3.09644  -0.00012  -0.00489   0.00528   0.00037  -3.09606
   D112       1.09950   0.00003  -0.00158   0.00457   0.00296   1.10247
   D113       0.80057  -0.00002  -0.00602   0.05387   0.04810   0.84867
   D114      -2.34126   0.00037  -0.00276   0.07450   0.07153  -2.26974
   D115       2.95938   0.00001  -0.00295   0.05216   0.04942   3.00880
   D116      -0.18245   0.00039   0.00030   0.07278   0.07284  -0.10961
   D117      -1.29686  -0.00022  -0.00246   0.05132   0.04911  -1.24775
   D118       1.84449   0.00016   0.00079   0.07195   0.07254   1.91703
   D119      -3.13976   0.00001   0.00632  -0.00385   0.00284  -3.13692
   D120       0.04641  -0.00018  -0.00478  -0.01165  -0.01606   0.03035
   D121       0.00159   0.00039   0.00978   0.01661   0.02604   0.02763
   D122      -3.09542   0.00020  -0.00131   0.00881   0.00713  -3.08828
         Item               Value     Threshold  Converged?
 Maximum Force            0.001596     0.000450     NO 
 RMS     Force            0.000318     0.000300     NO 
 Maximum Displacement     0.275783     0.001800     NO 
 RMS     Displacement     0.071483     0.001200     NO 
 Predicted change in Energy=-3.429727D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307729    1.827586
      2          6           0       -4.013930    3.085654    0.290796
      3          6           0       -2.719447    2.470404   -0.157425
      4          6           0       -2.401609    1.202323   -0.615499
      5          7           0       -1.491959    3.148730   -0.097491
      6          6           0       -0.485752    2.314431   -0.480066
      7          7           0       -1.007846    1.114656   -0.802520
      8          6           0        4.112027    2.286956    2.563083
      9          6           0        4.296137    0.831590    2.048679
     10          6           0        3.411030    0.520960    0.873418
     11          6           0        2.115139    0.033054    0.799538
     12          7           0        3.772487    0.780967   -0.457853
     13          6           0        2.738978    0.453808   -1.287705
     14          7           0        1.709266   -0.001553   -0.544279
     15          1           0       -3.940788    2.363062    2.369785
     16          1           0       -5.030139    3.736791    2.107095
     17          1           0       -3.283763    4.003419    2.166724
     18          1           0       -4.836065    2.428134   -0.011456
     19          1           0       -4.172805    4.041687   -0.226913
     20          1           0       -3.063657    0.367831   -0.780329
     21          1           0       -1.376012    4.116275    0.186286
     22          1           0        0.554502    2.588361   -0.521736
     23          1           0        4.361328    3.025380    1.790921
     24          1           0        3.080853    2.461501    2.892309
     25          1           0        4.773217    2.463917    3.417900
     26          1           0        4.068458    0.129915    2.858833
     27          1           0        5.347434    0.664466    1.780055
     28          1           0        1.470665   -0.275868    1.606387
     29          1           0        4.675964    1.133632   -0.758230
     30          1           0        2.766667    0.541328   -2.362472
     31          8           0       -1.292854   -1.150854   -2.646381
     32          1           0       -1.441300   -2.104596   -2.797621
     33          1           0       -1.841523   -0.578580   -3.218217
     34         29           0       -0.058547   -0.563910   -1.186930
     35          6           0       -2.877936   -3.551924    2.497945
     36          1           0       -2.739966   -4.526536    2.983014
     37          1           0       -2.520840   -2.777516    3.190211
     38          1           0       -3.954934   -3.406554    2.357843
     39          6           0       -2.139541   -3.484488    1.145960
     40          1           0       -2.315112   -2.508375    0.673524
     41          1           0       -2.539684   -4.250111    0.466706
     42          6           0       -0.609400   -3.696526    1.318192
     43          1           0       -0.412572   -4.685144    1.749834
     44          1           0       -0.228004   -2.954375    2.036042
     45          6           0        0.165119   -3.523357    0.025498
     46          8           0       -0.025700   -2.493953   -0.731258
     47          7           0        1.041065   -4.474427   -0.341316
     48          1           0        1.576263   -4.381887   -1.200473
     49          1           0        1.173282   -5.313060    0.214244
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553498   0.000000
     3  C    2.538503   1.501706   0.000000
     4  C    3.627465   2.639675   1.385237   0.000000
     5  N    3.215063   2.552466   1.403725   2.210044   0.000000
     6  C    4.370571   3.692838   2.262260   2.219377   1.361937
     7  N    4.588601   3.757222   2.276792   1.408985   2.206556
     8  C    8.270348   8.475398   7.355532   7.328524   6.263064
     9  C    8.720071   8.787956   7.534656   7.217693   6.593728
    10  C    8.032660   7.877001   6.515039   6.038866   5.646871
    11  C    7.066696   6.866053   5.498153   4.875504   4.850078
    12  N    8.543296   8.154774   6.714883   6.190464   5.783645
    13  C    8.006501   7.417550   5.927782   5.238108   5.155584
    14  N    7.062954   6.556155   5.086623   4.284120   4.513507
    15  H    1.095939   2.202200   2.808912   3.553633   3.563914
    16  H    1.095168   2.180735   3.474347   4.554692   4.210075
    17  H    1.097610   2.212362   2.840821   4.045381   3.011267
    18  H    2.180560   1.095260   2.122066   2.791784   3.421944
    19  H    2.184474   1.098755   2.141497   3.368994   2.828614
    20  H    4.054754   3.071952   2.219752   1.077893   3.266481
    21  H    3.249996   2.834028   2.152173   3.191524   1.014947
    22  H    5.229672   4.666699   3.296268   3.266265   2.163793
    23  H    8.428201   8.508758   7.364879   7.406194   6.151609
    24  H    7.271243   7.582439   6.553201   6.629301   5.506524
    25  H    9.016832   9.347689   8.301988   8.326947   7.216604
    26  H    8.790184   8.980880   7.787899   7.421779   6.983648
    27  H    9.773828   9.783413   8.490572   8.128692   7.514921
    28  H    6.595617   6.565927   5.311317   4.702801   4.838204
    29  H    9.368364   8.968004   7.539233   7.079345   6.522306
    30  H    8.475912   7.712970   6.219406   5.495444   5.483117
    31  O    6.896655   5.829173   4.619911   3.300191   5.002290
    32  H    7.586449   6.564712   5.434604   4.076710   5.906835
    33  H    6.744948   5.518980   4.408571   3.203038   4.873804
    34  Cu   6.332853   5.581044   4.165013   2.989323   4.126166
    35  C    6.993310   7.086568   6.583658   5.702919   7.318195
    36  H    8.028615   8.174134   7.669416   6.773744   8.364014
    37  H    6.423575   6.709150   6.227903   5.507882   6.854777
    38  H    6.736041   6.813584   6.510886   5.700467   7.420691
    39  C    7.091891   6.885594   6.123385   5.013743   6.779757
    40  H    6.181486   5.858808   5.063813   3.929166   5.768438
    41  H    7.828830   7.484504   6.751827   5.560510   7.493923
    42  C    7.825596   7.657959   6.682871   5.563263   7.045608
    43  H    8.786970   8.688146   7.756364   6.649311   8.120792
    44  H    7.345570   7.339010   6.359781   5.388261   6.587672
    45  C    8.232880   7.823929   6.654273   5.415812   6.875884
    46  O    7.516609   6.934161   5.677182   4.395543   5.864422
    47  N    9.555522   9.116324   7.899743   6.644748   8.036677
    48  H   10.004501   9.446604   8.154445   6.881066   8.206141
    49  H   10.214191   9.871749   8.710556   7.477869   8.877081
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347597   0.000000
     8  C    5.513717   6.238162   0.000000
     9  C    5.608907   6.028408   1.554542   0.000000
    10  C    4.498152   4.763162   2.542658   1.503710   0.000000
    11  C    3.688727   3.672804   3.489659   2.637188   1.386666
    12  N    4.525992   4.804344   3.392542   2.561147   1.403758
    13  C    3.809604   3.835468   4.480431   3.701206   2.264203
    14  N    3.191552   2.948781   4.546012   3.756256   2.275716
    15  H    4.478983   4.497131   8.055494   8.384239   7.725393
    16  H    5.419222   5.614294   9.267639   9.768471   9.116845
    17  H    4.205598   4.726645   7.602701   8.217623   7.656398
    18  H    4.376956   4.123866   9.312171   9.496853   8.510869
    19  H    4.079444   4.349230   8.916366   9.338417   8.433315
    20  H    3.244226   2.187372   8.145666   7.898413   6.684302
    21  H    2.117365   3.181667   6.254130   6.814026   6.026128
    22  H    1.076524   2.166005   4.718361   4.867557   3.792144
    23  H    5.399724   6.261377   1.097112   2.209843   2.831430
    24  H    4.910725   5.673025   1.096438   2.201190   2.819688
    25  H    6.547766   7.283758   1.095080   2.183315   3.479227
    26  H    6.054848   6.335936   2.177658   1.095689   2.127675
    27  H    6.469667   6.874732   2.184454   1.097868   2.142952
    28  H    3.858822   3.725508   3.802647   3.066819   2.221980
    29  H    5.302355   5.684014   3.560801   2.848550   2.153531
    30  H    4.155186   4.124209   5.396137   4.677797   3.299485
    31  O    4.165637   2.934891   8.256500   7.563762   6.108230
    32  H    5.080545   3.812072   8.880446   8.063870   6.626853
    33  H    4.207742   3.065560   8.779492   8.209729   6.748317
    34  Cu   2.994496   1.966348   6.291559   5.601773   4.178510
    35  C    7.000373   6.013924   9.108038   8.419285   7.666719
    36  H    7.992073   7.010959   9.672116   8.893213   8.231790
    37  H    6.598518   5.777547   8.368816   7.797430   7.171789
    38  H    7.267642   6.254163   9.875932   9.281036   8.478580
    39  C    6.245514   5.121468   8.625538   7.801371   6.850309
    40  H    5.285526   4.124804   8.238553   7.533594   6.481168
    41  H    6.943214   5.721729   9.558938   8.663415   7.638032
    42  C    6.275398   5.272916   7.722932   6.715782   5.843703
    43  H    7.346554   6.364475   8.351260   7.259173   6.518555
    44  H    5.844446   5.022210   6.825335   5.899283   5.164515
    45  C    5.895676   4.855164   7.468411   6.334361   5.254656
    46  O    4.836869   3.740554   7.129556   6.120912   4.845184
    47  N    6.959814   5.970644   7.973873   6.667937   5.660937
    48  H    7.043548   6.086704   8.066469   6.718262   5.630746
    49  H    7.836649   6.863429   8.480183   7.132608   6.283137
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210703   0.000000
    13  C    2.218737   1.365220   0.000000
    14  N    1.404199   2.208322   1.349201   0.000000
    15  H    6.675992   8.366192   7.851227   6.782793   0.000000
    16  H    8.153672   9.633383   9.091855   8.150127   1.772800
    17  H    6.839675   8.189217   7.797836   6.951236   1.778675
    18  H    7.396848   8.776080   7.931460   7.002045   2.544811
    19  H    7.527349   8.591466   7.859447   7.144737   3.100719
    20  H    5.424757   6.856203   5.825409   4.793011   3.830604
    21  H    5.407117   6.168163   5.702584   5.197035   3.797302
    22  H    3.272759   3.691365   3.148803   2.835779   5.349700
    23  H    3.870687   3.231270   4.327001   4.652839   8.348586
    24  H    3.348081   3.811317   4.649756   4.444999   7.041744
    25  H    4.453121   4.342262   5.506485   5.582579   8.777391
    26  H    2.839988   3.392916   4.366486   4.142975   8.329114
    27  H    3.436251   2.739026   4.032315   4.368337   9.460659
    28  H    1.077861   3.267471   3.242964   2.181179   6.068819
    29  H    3.193076   1.015317   2.120004   3.183663   9.249021
    30  H    3.268201   2.167181   1.078679   2.172243   8.408503
    31  O    4.989030   5.846304   4.547155   3.840893   6.672412
    32  H    5.491572   6.401918   5.128353   4.407541   7.273892
    33  H    5.672004   6.401959   5.076780   4.482300   6.654768
    34  Cu   3.004552   4.125174   2.978599   1.963265   6.024051
    35  C    6.377104   8.469877   7.869356   6.550014   6.011085
    36  H    7.009242   9.078612   8.547614   7.260368   7.020298
    37  H    5.925109   8.097971   7.626197   6.288576   5.395822
    38  H    7.148777   9.229112   8.544056   7.217999   5.769646
    39  C    5.531312   7.464476   6.725538   5.459035   6.239878
    40  H    5.108999   7.011322   6.177765   4.895184   5.408422
    41  H    6.334324   8.124657   7.284854   6.093104   7.022739
    42  C    4.647782   6.511774   5.935285   4.743188   6.994470
    43  H    5.436338   7.229589   6.750388   5.630380   7.906318
    44  H    3.992993   6.014667   5.609455   4.373812   6.493942
    45  C    4.129138   5.636837   4.916004   3.887434   7.550105
    46  O    3.648602   5.022557   4.079507   3.042554   6.966705
    47  N    4.772062   5.923970   5.297742   4.527063   8.883704
    48  H    4.876693   5.659501   4.974281   4.431209   9.416950
    49  H    5.459908   6.659185   6.161495   5.392100   9.472219
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767618   0.000000
    18  H    2.497700   3.104131   0.000000
    19  H    2.505111   2.553695   1.757808   0.000000
    20  H    4.853263   4.685197   2.824437   3.877331   0.000000
    21  H    4.145619   2.752161   3.854982   2.828135   4.222952
    22  H    6.278364   4.895150   5.417035   4.954443   4.253081
    23  H    9.423679   7.716555   9.391342   8.828135   8.294835
    24  H    8.248097   6.588803   8.432707   8.052459   7.458332
    25  H    9.972171   8.297616  10.202943   9.788019   9.134292
    26  H    9.816269   8.338958   9.633841   9.630276   8.010441
    27  H   10.827749   9.262596  10.489217  10.298955   8.797158
    28  H    7.655886   6.421127   7.050098   7.338326   5.164381
    29  H   10.449639   8.952558   9.628712   9.329512   7.777446
    30  H    9.538248   8.313086   8.178560   8.060359   6.043670
    31  O    7.775082   7.327772   5.683866   6.411741   2.987356
    32  H    8.429580   8.083765   6.311323   7.200449   3.579722
    33  H    7.559673   7.216119   5.318922   5.977428   2.886625
    34  Cu   7.352779   6.519933   5.758363   6.249822   3.172405
    35  C    7.609869   7.573482   6.774397   8.170953   5.113322
    36  H    8.619437   8.586162   7.856711   9.261269   6.182423
    37  H    7.064412   6.900048   6.535268   7.804310   5.094414
    38  H    7.228161   7.442761   6.358738   7.886997   4.988836
    39  C    7.837487   7.643295   6.600754   7.915949   4.405104
    40  H    6.959066   6.750660   5.585117   6.867687   3.308560
    41  H    8.525482   8.459579   7.078203   8.479511   4.811968
    42  C    8.684440   8.195205   7.559373   8.658242   5.190970
    43  H    9.611376   9.160168   8.559682   9.705899   6.241998
    44  H    8.236337   7.600371   7.375491   8.344297   5.197107
    45  C    9.166979   8.551725   7.773896   8.724173   5.120126
    46  O    8.480733   7.824905   6.919875   7.756767   4.173895
    47  N   10.501349   9.842169   9.071649   9.986077   6.363092
    48  H   10.977135  10.260178   9.429109  10.244814   6.653210
    49  H   11.133962  10.510672   9.802514  10.783624   7.156350
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561777   0.000000
    23  H    6.056565   4.475633   0.000000
    24  H    5.470328   4.249029   1.780627   0.000000
    25  H    7.140493   5.773540   1.769733   1.772102   0.000000
    26  H    7.257812   5.460777   3.099988   2.532347   2.501361
    27  H    7.723976   5.654361   2.558600   3.099005   2.500057
    28  H    5.423208   3.684029   4.391836   3.426294   4.657773
    29  H    6.812832   4.377055   3.189965   4.199292   4.383968
    30  H    6.036406   3.531618   5.095501   5.603436   6.413679
    31  O    5.981101   4.680660   8.312663   7.928147   9.308023
    32  H    6.899798   5.584508   9.002326   8.583381   9.905768
    33  H    5.817990   4.800153   8.749592   8.414892   9.851376
    34  Cu   5.052284   3.279501   6.425410   5.970690   7.329266
    35  C    8.148671   7.655273   9.806516   8.474903   9.776339
    36  H    9.185872   8.588280  10.434601   9.095209  10.271488
    37  H    7.606481   7.213107   9.110206   7.675611   8.984860
    38  H    8.243753   8.035297  10.528599   9.177256  10.571980
    39  C    7.699062   6.849714   9.222562   8.102903   9.398481
    40  H    6.708600   5.969929   8.743333   7.664145   9.082934
    41  H    8.451579   7.570714  10.114854   9.084036  10.356941
    42  C    7.931505   6.651301   8.373507   7.349633   8.445850
    43  H    8.990989   7.681090   9.068847   8.036405   8.987987
    44  H    7.398217   6.154386   7.541851   6.404174   7.501975
    45  C    7.795186   6.148511   7.975641   7.248354   8.281932
    46  O    6.808844   5.119615   7.488020   6.880221   8.051434
    47  N    8.939843   7.081827   8.474532   7.919859   8.729335
    48  H    9.102626   7.077361   8.460061   8.114593   8.855220
    49  H    9.767909   7.959712   9.065270   8.441247   9.149006
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756498   0.000000
    28  H    2.912355   3.992959   0.000000
    29  H    3.802585   2.667185   4.225168   0.000000
    30  H    5.396846   4.882217   4.254324   2.563168   0.000000
    31  O    7.790470   8.184262   5.146715   6.664141   4.407244
    32  H    8.206458   8.643479   5.587403   7.215688   4.989715
    33  H    8.506490   8.843584   5.859951   7.173621   4.818911
    34  Cu   5.820804   6.287808   3.197511   5.047873   3.253503
    35  C    7.870106   9.270923   5.517042   9.466705   8.499406
    36  H    8.249400   9.685022   6.139438  10.051389   9.196764
    37  H    7.209841   8.703189   4.969794   9.092923   8.354923
    38  H    8.782507  10.170599   6.308963  10.237949   9.113016
    39  C    7.384923   8.583163   4.851888   8.450093   7.251701
    40  H    7.244730   8.366955   4.492931   8.011821   6.659012
    41  H    8.280968   9.385338   5.759894   9.085743   7.688920
    42  C    6.236792   7.396988   4.013804   7.454999   6.550154
    43  H    6.670404   7.861100   4.796756   8.126606   7.371203
    44  H    5.352515   6.651845   3.200700   6.969121   6.366704
    45  C    6.050640   6.890045   3.840553   6.530658   5.384433
    46  O    6.044466   6.719589   3.552970   5.938497   4.435212
    47  N    6.372286   7.032300   4.648226   6.696016   5.676317
    48  H    6.560896   6.969286   4.974837   6.342292   5.196668
    49  H    6.708343   7.456951   5.234481   7.400967   6.591828
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977003   0.000000
    33  H    0.977513   1.632729   0.000000
    34  Cu   1.999504   2.622984   2.702840   0.000000
    35  C    5.894210   5.674655   6.526058   5.518649   0.000000
    36  H    6.721566   6.400630   7.405999   6.346719   1.097358
    37  H    6.182215   6.121468   6.809166   5.488379   1.098389
    38  H    6.100583   5.881519   6.599727   5.985639   1.095759
    39  C    4.532613   4.235974   5.251586   4.278164   1.541959
    40  H    3.729563   3.602143   4.369673   3.512025   2.175840
    41  H    4.566321   4.057772   5.248450   4.741163   2.174353
    42  C    4.760819   4.490681   5.640808   4.048747   2.561051
    43  H    5.709011   5.328870   6.602068   5.072917   2.814583
    44  H    5.129491   5.055542   5.987911   4.016290   2.755460
    45  C    3.859196   3.544498   4.818714   3.205984   3.920969
    46  O    2.660318   2.534833   3.626407   1.983376   4.436474
    47  N    4.669758   4.220387   5.635911   4.149259   4.926559
    48  H    4.556540   4.103976   5.497062   4.153280   5.848677
    49  H    5.620406   5.118751   6.579220   5.102461   4.972852
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774829   0.000000
    38  H    1.766734   1.773458   0.000000
    39  C    2.195710   2.196397   2.184122   0.000000
    40  H    3.096323   2.539385   2.516481   1.098552   0.000000
    41  H    2.539356   3.096186   2.508171   1.098944   1.768290
    42  C    2.828403   2.828894   3.515332   1.554335   2.176408
    43  H    2.638684   3.187245   3.814814   2.188301   3.084870
    44  H    3.111013   2.573030   3.768027   2.174221   2.532072
    45  C    4.265301   4.217353   4.735855   2.562890   2.757113
    46  O    5.029359   4.656614   5.080774   2.995569   2.686080
    47  N    5.034886   5.295126   5.778047   3.648044   4.019848
    48  H    6.012680   6.215977   6.648837   4.485340   4.707941
    49  H    4.857800   5.378839   5.876086   3.896995   4.499565
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.181165   0.000000
    43  H    2.521959   1.096550   0.000000
    44  H    3.079871   1.100708   1.763956   0.000000
    45  C    2.835277   1.516880   2.157965   2.126164   0.000000
    46  O    3.292313   2.446862   3.332687   2.812626   1.291806
    47  N    3.677632   2.466400   2.555459   3.094014   1.344012
    48  H    4.442732   3.404484   3.570958   3.970919   2.057038
    49  H    3.870364   2.647610   2.295049   3.293318   2.062778
                   46         47         48         49
    46  O    0.000000
    47  N    2.283050   0.000000
    48  H    2.520068   1.016440   0.000000
    49  H    3.206071   1.014610   1.740948   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.962337   -1.846299    1.816044
      2          6           0        4.882838   -1.564478    0.290392
      3          6           0        3.467004   -1.444611   -0.195578
      4          6           0        2.715170   -0.358128   -0.611731
      5          7           0        2.578162   -2.530547   -0.229474
      6          6           0        1.346403   -2.105105   -0.625254
      7          7           0        1.395119   -0.780083   -0.866008
      8          6           0       -3.024506   -3.962826    2.175657
      9          6           0       -3.720085   -2.649855    1.718626
     10          6           0       -2.977740   -1.963347    0.605624
     11          6           0       -1.954249   -1.027885    0.620537
     12          7           0       -3.175246   -2.256794   -0.752837
     13          6           0       -2.312052   -1.521212   -1.512864
     14          7           0       -1.548811   -0.764027   -0.697709
     15          1           0        4.482025   -1.048107    2.393342
     16          1           0        6.011357   -1.903751    2.125315
     17          1           0        4.488092   -2.799490    2.083006
     18          1           0        5.410795   -0.632745    0.060763
     19          1           0        5.401502   -2.360819   -0.261052
     20          1           0        3.024571    0.670228   -0.704509
     21          1           0        2.821234   -3.487888    0.004045
     22          1           0        0.484208   -2.740705   -0.732655
     23          1           0       -2.957545   -4.692584    1.359187
     24          1           0       -2.013038   -3.763988    2.549250
     25          1           0       -3.598799   -4.423168    2.986504
     26          1           0       -3.794636   -1.964475    2.570231
     27          1           0       -4.749348   -2.866698    1.404124
     28          1           0       -1.496035   -0.552612    1.472558
     29          1           0       -3.873249   -2.899135   -1.114859
     30          1           0       -2.271892   -1.547095   -2.590485
     31          8           0        0.875091    1.538402   -2.588734
     32          1           0        0.663192    2.486866   -2.688979
     33          1           0        1.614553    1.245163   -3.156835
     34         29           0       -0.097439    0.449397   -1.222620
     35          6           0        1.294286    4.036762    2.733313
     36          1           0        0.789130    4.860040    3.254106
     37          1           0        1.229170    3.144582    3.370679
     38          1           0        2.351994    4.308177    2.642348
     39          6           0        0.676115    3.783968    1.343494
     40          1           0        1.216327    2.972413    0.837169
     41          1           0        0.784035    4.683102    0.720927
     42          6           0       -0.827832    3.405093    1.446226
     43          1           0       -1.391150    4.222883    1.911324
     44          1           0       -0.928274    2.532296    2.109321
     45          6           0       -1.442081    3.037299    0.108934
     46          8           0       -0.859101    2.199283   -0.682664
     47          7           0       -2.596840    3.618165   -0.259159
     48          1           0       -3.032425    3.387088   -1.147991
     49          1           0       -3.048327    4.313173    0.326123
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1992032      0.1848191      0.1277918
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2133.5823681159 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12829 LenP2D=   49925.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.73D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999621   -0.008170   -0.000672   -0.026279 Ang=  -3.15 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58375660     A.U. after   17 cycles
            NFock= 17  Conv=0.86D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12829 LenP2D=   49925.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000086475    0.000089968   -0.000124191
      3        6           0.000071191    0.000245268   -0.000930055
      4        6           0.000103738   -0.000812461    0.001423837
      5        7           0.000056106    0.000104922    0.000751996
      6        6          -0.000276778    0.000092891   -0.001663771
      7        7           0.000407335   -0.000089431   -0.000490521
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000275735    0.000259315    0.000100176
     10        6          -0.000032818    0.000856595   -0.000210708
     11        6          -0.000325966   -0.000003282    0.000360636
     12        7           0.000258700   -0.001277144    0.000187082
     13        6          -0.000008585    0.000232667    0.000198964
     14        7           0.000327358   -0.000122741   -0.000644119
     15        1           0.000042266   -0.000081259    0.000023121
     16        1           0.000177905   -0.000047919    0.000106493
     17        1          -0.000013833   -0.000009699    0.000044267
     18        1           0.000090145    0.000029234    0.000028563
     19        1          -0.000178766   -0.000017776    0.000061781
     20        1           0.000119720    0.000035890   -0.000074084
     21        1           0.000023588   -0.000176567    0.000061636
     22        1           0.000052986    0.000000352    0.000126368
     23        1          -0.000067291   -0.000080039   -0.000015011
     24        1           0.000016637    0.000044143   -0.000039317
     25        1          -0.000006046   -0.000003071   -0.000009382
     26        1          -0.000142043    0.000044396   -0.000132182
     27        1           0.000075350   -0.000027542   -0.000058521
     28        1           0.000034982   -0.000059821   -0.000088937
     29        1          -0.000108625   -0.000027842   -0.000029529
     30        1           0.000007422    0.000119810    0.000028148
     31        8          -0.003469751    0.002773419   -0.001316721
     32        1           0.000617758    0.000208929    0.000510038
     33        1           0.001436682   -0.001358876   -0.000303127
     34       29          -0.000384731   -0.000652899    0.003105580
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000029511    0.000229185   -0.000141810
     37        1          -0.000038155   -0.000086373   -0.000076112
     38        1           0.000047750    0.000003473   -0.000099198
     39        6           0.000184788   -0.000292223   -0.000160345
     40        1           0.000046409    0.000099599   -0.000046377
     41        1           0.000085492    0.000102201    0.000165140
     42        6          -0.000010739    0.000342117    0.000243801
     43        1          -0.000070420    0.000057052   -0.000111202
     44        1          -0.000027028   -0.000014052   -0.000118255
     45        6          -0.001359737    0.000796922    0.000470145
     46        8           0.002303168   -0.001131031   -0.000805752
     47        7           0.000369316   -0.000435805   -0.000666802
     48        1          -0.000178462   -0.000238564    0.000283020
     49        1           0.000077341    0.000204787   -0.000207133
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003469751 RMS     0.000634499

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001424608 RMS     0.000328177
 Search for a local minimum.
 Step number   6 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -4.99D-04 DEPred=-3.43D-04 R= 1.45D+00
 TightC=F SS=  1.41D+00  RLast= 3.53D-01 DXNew= 2.4000D+00 1.0578D+00
 Trust test= 1.45D+00 RLast= 3.53D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00100   0.00228   0.00230   0.00230   0.00246
     Eigenvalues ---    0.00456   0.00613   0.00791   0.00876   0.01118
     Eigenvalues ---    0.01417   0.01422   0.01658   0.01769   0.01880
     Eigenvalues ---    0.01889   0.01926   0.01975   0.02062   0.02153
     Eigenvalues ---    0.02261   0.02289   0.02300   0.02381   0.02462
     Eigenvalues ---    0.02551   0.02674   0.03386   0.03527   0.03650
     Eigenvalues ---    0.03927   0.04059   0.04187   0.04552   0.04842
     Eigenvalues ---    0.05301   0.05316   0.05341   0.05342   0.05350
     Eigenvalues ---    0.05404   0.05453   0.05571   0.05575   0.06142
     Eigenvalues ---    0.08080   0.08589   0.09157   0.09379   0.09415
     Eigenvalues ---    0.09609   0.12016   0.12171   0.12724   0.12855
     Eigenvalues ---    0.12908   0.13511   0.15040   0.15406   0.15797
     Eigenvalues ---    0.15964   0.15989   0.15990   0.15994   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16006   0.16049   0.16072   0.16268   0.18138
     Eigenvalues ---    0.21747   0.21928   0.22313   0.22719   0.22804
     Eigenvalues ---    0.22896   0.23450   0.23568   0.24216   0.24673
     Eigenvalues ---    0.24931   0.24997   0.27232   0.27410   0.27804
     Eigenvalues ---    0.28344   0.30330   0.31827   0.32087   0.33442
     Eigenvalues ---    0.33580   0.33832   0.33860   0.33864   0.33933
     Eigenvalues ---    0.33948   0.33968   0.33981   0.34047   0.34075
     Eigenvalues ---    0.34127   0.34165   0.34175   0.34189   0.34206
     Eigenvalues ---    0.34226   0.36183   0.36270   0.36343   0.36407
     Eigenvalues ---    0.39607   0.40055   0.42662   0.43010   0.44935
     Eigenvalues ---    0.45093   0.45140   0.45173   0.45355   0.45540
     Eigenvalues ---    0.50205   0.50678   0.51661   0.51861   0.53418
     Eigenvalues ---    0.53681   0.56495   0.700681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-1.39190354D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.93171   -0.80208   -0.40771    0.00050    0.27758
 Iteration  1 RMS(Cart)=  0.20501265 RMS(Int)=  0.00860302
 Iteration  2 RMS(Cart)=  0.01834302 RMS(Int)=  0.00153461
 Iteration  3 RMS(Cart)=  0.00008601 RMS(Int)=  0.00153431
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00153431
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00018   0.00001   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00019   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00014   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00031   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172  -0.00020   0.00001   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00018   0.00000   0.00000   0.00000   4.84352
   X35       -5.43851   0.00012  -0.00001   0.00000   0.00000  -5.43851
   Y35       -6.71216   0.00031  -0.00001   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00024   0.00000   0.00000   0.00000   4.72043
    R1        2.93569   0.00004  -0.00227  -0.00075  -0.00328   2.93241
    R2        2.07103   0.00009  -0.00091  -0.00001  -0.00233   2.06870
    R3        2.06957  -0.00015   0.00099  -0.00044   0.00216   2.07172
    R4        2.07418   0.00000  -0.00029   0.00006  -0.00014   2.07404
    R5        2.83781   0.00019  -0.00160   0.00059  -0.00258   2.83523
    R6        2.06974  -0.00009   0.00041  -0.00029   0.00015   2.06989
    R7        2.07635  -0.00002   0.00044   0.00014   0.00061   2.07695
    R8        2.61772   0.00012  -0.00107   0.00069  -0.00156   2.61616
    R9        2.65266   0.00004   0.00035   0.00025   0.00059   2.65325
   R10        2.66260  -0.00013   0.00045   0.00003  -0.00054   2.66205
   R11        2.03692  -0.00009   0.00072   0.00033   0.00106   2.03798
   R12        2.57369   0.00011  -0.00003   0.00021  -0.00017   2.57352
   R13        1.91797  -0.00015   0.00056  -0.00026   0.00030   1.91828
   R14        2.54659  -0.00027  -0.00057  -0.00101  -0.00178   2.54481
   R15        2.03433   0.00005   0.00019   0.00037   0.00056   2.03490
   R16        3.71586  -0.00073   0.00136  -0.00118  -0.00157   3.71429
   R17        2.93766   0.00016  -0.00045   0.00047   0.00108   2.93873
   R18        2.07324  -0.00006  -0.00028  -0.00026  -0.00051   2.07273
   R19        2.07197  -0.00002  -0.00004  -0.00011  -0.00066   2.07131
   R20        2.06940  -0.00001   0.00010  -0.00015   0.00029   2.06969
   R21        2.84160   0.00007   0.00079  -0.00005   0.00052   2.84212
   R22        2.07055  -0.00010   0.00039  -0.00055  -0.00004   2.07051
   R23        2.07467   0.00009  -0.00033   0.00049   0.00037   2.07504
   R24        2.62042   0.00014   0.00008   0.00006  -0.00040   2.62002
   R25        2.65272  -0.00028   0.00064  -0.00046   0.00040   2.65312
   R26        2.65355   0.00020  -0.00160  -0.00015  -0.00206   2.65149
   R27        2.03686  -0.00007   0.00025  -0.00016   0.00014   2.03700
   R28        2.57989  -0.00010   0.00114  -0.00031   0.00104   2.58094
   R29        1.91867  -0.00010   0.00009  -0.00033  -0.00021   1.91846
   R30        2.54962  -0.00015   0.00004   0.00006   0.00014   2.54976
   R31        2.03841  -0.00002   0.00005   0.00005   0.00015   2.03856
   R32        3.71003   0.00003  -0.00714  -0.00460  -0.01216   3.69787
   R33        1.84627  -0.00038   0.00240  -0.00062   0.00185   1.84812
   R34        1.84723  -0.00142   0.00545  -0.00328   0.00220   1.84943
   R35        3.77851   0.00121  -0.00365  -0.00994  -0.01357   3.76494
   R36        3.74804   0.00045   0.01175   0.02106   0.03234   3.78038
   R37        2.07371  -0.00026   0.00118  -0.00079   0.00135   2.07506
   R38        2.07565  -0.00012   0.00094  -0.00004   0.00056   2.07621
   R39        2.07068  -0.00003   0.00017  -0.00013  -0.00072   2.06997
   R40        2.91388  -0.00002  -0.00021  -0.00076  -0.00054   2.91334
   R41        2.07596   0.00010   0.00070   0.00098   0.00173   2.07769
   R42        2.07670  -0.00020   0.00193  -0.00091   0.00106   2.07776
   R43        2.93727  -0.00025   0.00211   0.00162   0.00453   2.94180
   R44        2.07218  -0.00011   0.00079  -0.00055   0.00028   2.07246
   R45        2.08004  -0.00010   0.00091  -0.00073   0.00022   2.08026
   R46        2.86649  -0.00016   0.00058  -0.00324  -0.00245   2.86404
   R47        2.44116  -0.00065   0.00138   0.00084   0.00064   2.44180
   R48        2.53981   0.00067  -0.00281   0.00021  -0.00257   2.53725
   R49        1.92079  -0.00035   0.00088  -0.00095  -0.00006   1.92073
   R50        1.91733  -0.00027   0.00046  -0.00101  -0.00054   1.91680
    A1        1.94203  -0.00009   0.00201  -0.00002   0.00287   1.94490
    A2        1.91332   0.00023  -0.00243   0.00161  -0.00160   1.91173
    A3        1.95443   0.00003  -0.00080   0.00007  -0.00068   1.95375
    A4        1.88520  -0.00006   0.00071   0.00000   0.00063   1.88583
    A5        1.89126  -0.00002   0.00056  -0.00064   0.00082   1.89208
    A6        1.87509  -0.00011  -0.00003  -0.00109  -0.00216   1.87293
    A7        1.96118  -0.00029   0.00079   0.00037  -0.00279   1.95839
    A8        1.91299   0.00011  -0.00037   0.00043   0.00057   1.91357
    A9        1.91479  -0.00001   0.00144  -0.00051   0.00286   1.91764
   A10        1.89518   0.00002  -0.00017  -0.00132  -0.00041   1.89477
   A11        1.91824   0.00025  -0.00247   0.00148   0.00009   1.91832
   A12        1.85854  -0.00006   0.00075  -0.00051  -0.00022   1.85832
   A13        2.30708  -0.00005  -0.00157   0.00014  -0.00216   2.30492
   A14        2.14487   0.00003   0.00162  -0.00077   0.00096   2.14583
   A15        1.82952   0.00000   0.00045   0.00012   0.00110   1.83061
   A16        1.90479  -0.00007  -0.00071   0.00005  -0.00127   1.90352
   A17        2.23744   0.00014  -0.00019  -0.00014  -0.00010   2.23734
   A18        2.14017  -0.00006   0.00042   0.00069   0.00137   2.14154
   A19        1.91563  -0.00009  -0.00012  -0.00040  -0.00099   1.91464
   A20        2.18035   0.00007  -0.00029   0.00020   0.00009   2.18043
   A21        2.18721   0.00002   0.00052   0.00019   0.00088   2.18809
   A22        1.90326   0.00003  -0.00052   0.00067  -0.00043   1.90283
   A23        2.17598  -0.00004  -0.00045  -0.00079  -0.00097   2.17501
   A24        2.20391   0.00002   0.00093   0.00002   0.00120   2.20511
   A25        1.87139   0.00014   0.00077   0.00011   0.00146   1.87285
   A26        2.16111  -0.00061  -0.00085   0.00542   0.00295   2.16406
   A27        2.23922   0.00048   0.00198  -0.00239  -0.00010   2.23911
   A28        1.95014  -0.00010   0.00161   0.00016   0.00152   1.95167
   A29        1.93883   0.00006  -0.00072   0.00054  -0.00021   1.93862
   A30        1.91567   0.00002  -0.00111  -0.00071  -0.00228   1.91340
   A31        1.89431  -0.00002   0.00088  -0.00051   0.00092   1.89523
   A32        1.87909   0.00005  -0.00048   0.00004  -0.00059   1.87850
   A33        1.88360  -0.00001  -0.00020   0.00048   0.00063   1.88423
   A34        1.96309   0.00048   0.00007   0.00457   0.00346   1.96655
   A35        1.90738   0.00001   0.00008   0.00107   0.00122   1.90860
   A36        1.91441  -0.00022   0.00007  -0.00167  -0.00102   1.91338
   A37        1.90001  -0.00025  -0.00029  -0.00346  -0.00344   1.89656
   A38        1.91874  -0.00015   0.00077  -0.00133  -0.00015   1.91859
   A39        1.85710   0.00010  -0.00076   0.00062  -0.00029   1.85681
   A40        2.29750   0.00009  -0.00272  -0.00011  -0.00351   2.29399
   A41        2.15483  -0.00003   0.00225   0.00077   0.00364   2.15846
   A42        1.82893  -0.00005   0.00019  -0.00024  -0.00003   1.82891
   A43        1.90687  -0.00009   0.00033  -0.00003   0.00036   1.90723
   A44        2.23921   0.00009  -0.00083  -0.00046  -0.00134   2.23787
   A45        2.13707   0.00000   0.00063   0.00043   0.00101   2.13808
   A46        1.91468   0.00018  -0.00086   0.00063  -0.00039   1.91429
   A47        2.18222  -0.00003   0.00063   0.00092   0.00158   2.18380
   A48        2.18590  -0.00014  -0.00007  -0.00098  -0.00101   2.18489
   A49        1.90044  -0.00002   0.00001  -0.00042  -0.00071   1.89974
   A50        2.17338  -0.00004  -0.00148  -0.00084  -0.00216   2.17122
   A51        2.20929   0.00006   0.00150   0.00122   0.00287   2.21217
   A52        1.87382  -0.00001   0.00038   0.00020   0.00076   1.87458
   A53        2.19025  -0.00057   0.00039   0.01160   0.01074   2.20099
   A54        2.21872   0.00057  -0.00090  -0.01140  -0.01112   2.20759
   A55        1.97758   0.00000  -0.00281   0.00384   0.00536   1.98294
   A56        2.08672  -0.00133  -0.01919  -0.02914  -0.04403   2.04269
   A57        2.21633   0.00137   0.01048   0.02629   0.04112   2.25745
   A58        1.69733   0.00028   0.00295   0.00212   0.00374   1.70107
   A59        1.66620  -0.00061  -0.00333  -0.00065  -0.00134   1.66486
   A60        2.48778   0.00125   0.01973   0.04649   0.06193   2.54971
   A61        2.64426   0.00014   0.00099   0.01749   0.01875   2.66301
   A62        1.76055  -0.00094  -0.00301  -0.01260  -0.01380   1.74676
   A63        1.46285   0.00061  -0.00815  -0.02459  -0.03312   1.42973
   A64        1.88253   0.00002  -0.00217  -0.00051  -0.00303   1.87950
   A65        1.87331   0.00010  -0.00067   0.00018  -0.00059   1.87272
   A66        1.94573  -0.00006   0.00186  -0.00030   0.00092   1.94665
   A67        1.88241   0.00006  -0.00070   0.00089   0.00093   1.88334
   A68        1.94560   0.00004  -0.00059   0.00116   0.00067   1.94626
   A69        1.93132  -0.00014   0.00210  -0.00140   0.00097   1.93229
   A70        1.91707   0.00002  -0.00084   0.00324   0.00128   1.91835
   A71        1.91464  -0.00017  -0.00084  -0.00154  -0.00242   1.91223
   A72        1.94797   0.00029   0.00388   0.00190   0.00754   1.95551
   A73        1.87029   0.00007  -0.00083  -0.00091  -0.00151   1.86878
   A74        1.90308  -0.00012  -0.00014  -0.00019  -0.00080   1.90228
   A75        1.90911  -0.00009  -0.00140  -0.00264  -0.00451   1.90460
   A76        1.92124  -0.00001   0.00236  -0.00371  -0.00044   1.92080
   A77        1.89800   0.00026   0.00046   0.00379   0.00435   1.90235
   A78        1.97431  -0.00047   0.00198  -0.00834  -0.00826   1.96605
   A79        1.86395  -0.00001  -0.00145   0.00361   0.00192   1.86587
   A80        1.92488   0.00010   0.00124   0.00050   0.00264   1.92752
   A81        1.87747   0.00017  -0.00505   0.00514   0.00040   1.87787
   A82        2.11155   0.00025   0.00146   0.00402   0.00137   2.11292
   A83        2.07668   0.00010  -0.00236  -0.00008  -0.00202   2.07466
   A84        2.09472  -0.00035   0.00082  -0.00420   0.00032   2.09504
   A85        2.10532   0.00015   0.00005  -0.00031  -0.00046   2.10486
   A86        2.11810   0.00004  -0.00287   0.00063  -0.00245   2.11565
   A87        2.05948  -0.00019   0.00339  -0.00028   0.00292   2.06240
   A88        2.77885   0.00079   0.05343  -0.01125   0.03589   2.81474
   A89        2.91890  -0.00103  -0.01298  -0.10906  -0.12950   2.78940
    D1       -1.03640   0.00010  -0.00970   0.00228  -0.00773  -1.04413
    D2        1.07243   0.00001  -0.00965   0.00115  -0.00969   1.06274
    D3        3.10731  -0.00001  -0.00812   0.00049  -0.00797   3.09935
    D4       -3.12059   0.00007  -0.01028   0.00125  -0.00929  -3.12987
    D5       -1.01176  -0.00002  -0.01022   0.00012  -0.01125  -1.02300
    D6        1.02313  -0.00003  -0.00869  -0.00054  -0.00952   1.01360
    D7        1.08319   0.00004  -0.00812   0.00150  -0.00510   1.07809
    D8       -3.09117  -0.00005  -0.00806   0.00037  -0.00706  -3.09823
    D9       -1.05628  -0.00007  -0.00653  -0.00029  -0.00534  -1.06162
   D10        1.88159  -0.00008   0.02428   0.03396   0.05681   1.93840
   D11       -1.18684   0.00013   0.01458   0.04486   0.05878  -1.12806
   D12       -0.23746  -0.00004   0.02435   0.03409   0.05817  -0.17929
   D13        2.97730   0.00017   0.01465   0.04499   0.06013   3.03743
   D14       -2.26407  -0.00011   0.02491   0.03463   0.05862  -2.20546
   D15        0.95069   0.00010   0.01521   0.04552   0.06058   1.01126
   D16       -3.05940  -0.00007   0.00325  -0.02027  -0.01516  -3.07456
   D17        0.03991   0.00012  -0.01112  -0.00412  -0.01510   0.02481
   D18        0.01866  -0.00026   0.01173  -0.02977  -0.01684   0.00181
   D19        3.11797  -0.00006  -0.00264  -0.01361  -0.01679   3.10118
   D20        3.06760   0.00014  -0.00680   0.00855   0.00039   3.06800
   D21       -0.07674   0.00000   0.00586   0.00539   0.01062  -0.06612
   D22       -0.01793   0.00030  -0.01413   0.01689   0.00203  -0.01590
   D23        3.12091   0.00016  -0.00146   0.01373   0.01225   3.13316
   D24       -0.01302   0.00012  -0.00536   0.03245   0.02587   0.01285
   D25        2.97812   0.00021   0.00699   0.05259   0.05724   3.03537
   D26       -3.11516  -0.00007   0.00810   0.01740   0.02586  -3.08930
   D27       -0.12402   0.00002   0.02045   0.03754   0.05723  -0.06679
   D28        0.01043  -0.00024   0.01132   0.00292   0.01421   0.02465
   D29       -3.14055  -0.00006   0.00904  -0.00872   0.00118  -3.13937
   D30       -3.12839  -0.00010  -0.00140   0.00610   0.00393  -3.12446
   D31        0.00381   0.00008  -0.00368  -0.00554  -0.00910  -0.00529
   D32        0.00150   0.00007  -0.00367  -0.02138  -0.02431  -0.02281
   D33       -2.98076   0.00011  -0.01614  -0.04361  -0.05781  -3.03857
   D34       -3.13052  -0.00011  -0.00135  -0.00950  -0.01097  -3.14149
   D35        0.17041  -0.00008  -0.01382  -0.03173  -0.04448   0.12593
   D36       -2.74200   0.00067   0.02310   0.07114   0.09461  -2.64739
   D37        0.84563   0.00068   0.02157   0.05084   0.07228   0.91791
   D38       -0.67209   0.00044   0.03829   0.09089   0.13223  -0.53986
   D39        0.21614   0.00072   0.03779   0.09614   0.13304   0.34919
   D40       -2.47941   0.00073   0.03626   0.07584   0.11071  -2.36870
   D41        2.28606   0.00048   0.05298   0.11589   0.17066   2.45672
   D42       -1.06101   0.00003  -0.00044   0.00692   0.00594  -1.05507
   D43        3.10987   0.00003  -0.00018   0.00756   0.00717   3.11704
   D44        1.08016   0.00002   0.00065   0.00716   0.00740   1.08757
   D45        1.05724  -0.00002   0.00129   0.00677   0.00803   1.06527
   D46       -1.05507  -0.00003   0.00156   0.00741   0.00927  -1.04581
   D47       -3.08478  -0.00003   0.00238   0.00700   0.00949  -3.07528
   D48        3.13895   0.00002  -0.00013   0.00724   0.00721  -3.13702
   D49        1.02663   0.00002   0.00014   0.00788   0.00845   1.03508
   D50       -1.00307   0.00001   0.00096   0.00748   0.00868  -0.99439
   D51       -1.54523  -0.00026  -0.01673  -0.08700  -0.10322  -1.64845
   D52        1.51902  -0.00012  -0.02282  -0.07859  -0.10127   1.41775
   D53        0.57130  -0.00010  -0.01678  -0.08507  -0.10182   0.46948
   D54       -2.64764   0.00003  -0.02287  -0.07666  -0.09986  -2.74750
   D55        2.59923  -0.00020  -0.01742  -0.08706  -0.10421   2.49502
   D56       -0.61971  -0.00007  -0.02351  -0.07864  -0.10225  -0.72196
   D57        3.07688  -0.00029   0.00826  -0.00377   0.00361   3.08049
   D58       -0.05456  -0.00004  -0.00541   0.00319  -0.00214  -0.05669
   D59        0.00200  -0.00041   0.01342  -0.01106   0.00177   0.00377
   D60       -3.12943  -0.00015  -0.00025  -0.00410  -0.00398  -3.13341
   D61       -3.08814   0.00045  -0.01352   0.01064  -0.00220  -3.09034
   D62        0.08188  -0.00002   0.00013  -0.01052  -0.01006   0.07182
   D63       -0.00631   0.00056  -0.01837   0.01713  -0.00088  -0.00718
   D64       -3.11948   0.00009  -0.00472  -0.00403  -0.00873  -3.12821
   D65        0.00298   0.00012  -0.00387   0.00120  -0.00204   0.00094
   D66       -3.10971   0.00028  -0.01136  -0.01294  -0.02273  -3.13244
   D67        3.13513  -0.00012   0.00880  -0.00528   0.00329   3.13842
   D68        0.02244   0.00004   0.00132  -0.01941  -0.01739   0.00505
   D69        0.00843  -0.00050   0.01666  -0.01706  -0.00038   0.00805
   D70       -3.12096  -0.00035   0.01308  -0.01383  -0.00109  -3.12205
   D71        3.12152  -0.00003   0.00298   0.00419   0.00754   3.12906
   D72       -0.00786   0.00012  -0.00060   0.00742   0.00682  -0.00104
   D73       -0.00694   0.00024  -0.00782   0.00968   0.00146  -0.00548
   D74        3.10514   0.00005  -0.00120   0.02461   0.02271   3.12786
   D75        3.12213   0.00007  -0.00419   0.00635   0.00215   3.12429
   D76       -0.04897  -0.00011   0.00243   0.02128   0.02341  -0.02557
   D77        1.39425  -0.00005  -0.02518  -0.09587  -0.12378   1.27047
   D78       -2.86740  -0.00074  -0.02299  -0.07485  -0.09851  -2.96591
   D79       -1.17241  -0.00114  -0.04774  -0.14372  -0.19007  -1.36248
   D80       -1.71274   0.00015  -0.03352  -0.11309  -0.14862  -1.86137
   D81        0.30879  -0.00054  -0.03132  -0.09208  -0.12335   0.18544
   D82        2.00378  -0.00094  -0.05608  -0.16095  -0.21492   1.78886
   D83       -2.60286  -0.00067  -0.06949  -0.11748  -0.18581  -2.78868
   D84        1.65168  -0.00018  -0.07353  -0.13879  -0.21182   1.43987
   D85       -0.11848   0.00063  -0.04977  -0.07107  -0.12289  -0.24138
   D86        0.45663  -0.00001   0.01276  -0.10158  -0.08752   0.36911
   D87       -1.57201   0.00048   0.00873  -0.12289  -0.11352  -1.68553
   D88        2.94100   0.00129   0.03248  -0.05518  -0.02460   2.91641
   D89       -0.08138   0.00008  -0.06157  -0.09815  -0.15121  -0.23258
   D90       -2.98385  -0.00041  -0.11087  -0.11592  -0.22829   3.07104
   D91        1.77168   0.00032  -0.02386  -0.09497  -0.11532   1.65636
   D92       -1.13080  -0.00017  -0.07316  -0.11274  -0.19241  -1.32320
   D93       -1.85138   0.00044  -0.02589  -0.08124  -0.10223  -1.95361
   D94        1.52933  -0.00005  -0.07519  -0.09901  -0.17931   1.35002
   D95        3.11806  -0.00002   0.00586   0.00689   0.01281   3.13087
   D96        1.06662  -0.00001   0.00787   0.00699   0.01532   1.08194
   D97       -1.05224   0.00004   0.00765   0.01011   0.01770  -1.03454
   D98       -1.06030  -0.00001   0.00397   0.00683   0.01003  -1.05026
   D99       -3.11173   0.00000   0.00598   0.00693   0.01255  -3.09919
   D100       1.05260   0.00004   0.00576   0.01006   0.01492   1.06752
   D101       1.03457  -0.00001   0.00410   0.00778   0.01231   1.04688
   D102      -1.01687   0.00000   0.00611   0.00789   0.01482  -1.00205
   D103      -3.13572   0.00004   0.00589   0.01101   0.01720  -3.11853
   D104       1.06240  -0.00001   0.00423  -0.03341  -0.02846   1.03394
   D105      -0.97400  -0.00013   0.00437  -0.03786  -0.03307  -1.00707
   D106      -3.05866  -0.00023   0.00916  -0.04165  -0.03131  -3.08997
   D107      -3.09976   0.00012   0.00558  -0.02824  -0.02247  -3.12224
   D108       1.14702   0.00000   0.00572  -0.03269  -0.02708   1.11994
   D109      -0.93764  -0.00010   0.01051  -0.03647  -0.02533  -0.96296
   D110      -1.05966   0.00008   0.00370  -0.03092  -0.02727  -1.08693
   D111      -3.09606  -0.00004   0.00385  -0.03537  -0.03188  -3.12794
   D112       1.10247  -0.00014   0.00864  -0.03916  -0.03012   1.07235
   D113       0.84867   0.00030   0.03916   0.11617   0.15750   1.00617
   D114      -2.26974   0.00021   0.04482   0.12928   0.17051  -2.09923
   D115       3.00880   0.00002   0.04467   0.10559   0.15292  -3.12147
   D116      -0.10961  -0.00008   0.05033   0.11870   0.16593   0.05631
   D117      -1.24775   0.00015   0.04084   0.11307   0.15686  -1.09089
   D118       1.91703   0.00006   0.04650   0.12618   0.16987   2.08689
   D119      -3.13692  -0.00003   0.03137  -0.00903   0.02512  -3.11180
   D120       0.03035   0.00001  -0.01792  -0.01065  -0.02582   0.00453
   D121       0.02763  -0.00013   0.03688   0.00384   0.03798   0.06561
   D122      -3.08828  -0.00009  -0.01241   0.00222  -0.01296  -3.10124
         Item               Value     Threshold  Converged?
 Maximum Force            0.001425     0.000450     NO 
 RMS     Force            0.000331     0.000300     NO 
 Maximum Displacement     0.796577     0.001800     NO 
 RMS     Displacement     0.206847     0.001200     NO 
 Predicted change in Energy=-7.686610D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307729    1.827586
      2          6           0       -4.086255    2.900236    0.330477
      3          6           0       -2.788985    2.290209   -0.112220
      4          6           0       -2.449771    1.000661   -0.484513
      5          7           0       -1.580070    3.003678   -0.140719
      6          6           0       -0.563059    2.169759   -0.494123
      7          7           0       -1.063709    0.941905   -0.729071
      8          6           0        4.112027    2.286956    2.563083
      9          6           0        4.117382    0.758790    2.274903
     10          6           0        3.290240    0.392449    1.073405
     11          6           0        1.973480   -0.026265    0.959044
     12          7           0        3.746550    0.505418   -0.249529
     13          6           0        2.746013    0.159272   -1.112340
     14          7           0        1.648205   -0.166288   -0.398639
     15          1           0       -3.873721    2.444647    2.474119
     16          1           0       -5.031917    3.735983    2.106642
     17          1           0       -3.297906    4.068201    2.033326
     18          1           0       -4.889004    2.174938    0.159286
     19          1           0       -4.319580    3.775934   -0.291361
     20          1           0       -3.090605    0.135937   -0.552661
     21          1           0       -1.482225    3.990364    0.076813
     22          1           0        0.467587    2.467326   -0.587743
     23          1           0        4.520896    2.861705    1.723112
     24          1           0        3.097183    2.645359    2.770577
     25          1           0        4.730880    2.497842    3.441767
     26          1           0        3.725465    0.223463    3.146864
     27          1           0        5.150474    0.412926    2.137621
     28          1           0        1.265672   -0.224027    1.747615
     29          1           0        4.684052    0.783525   -0.522269
     30          1           0        2.845224    0.144978   -2.186431
     31          8           0       -1.281496   -1.295985   -2.603271
     32          1           0       -1.266617   -2.244074   -2.842757
     33          1           0       -1.889556   -0.762086   -3.153743
     34         29           0       -0.085898   -0.718181   -1.117999
     35          6           0       -2.877936   -3.551924    2.497945
     36          1           0       -2.732262   -4.497399    3.037041
     37          1           0       -2.503717   -2.741423    3.138379
     38          1           0       -3.957009   -3.411306    2.372706
     39          6           0       -2.167414   -3.565298    1.129832
     40          1           0       -2.339397   -2.612296    0.609216
     41          1           0       -2.595411   -4.358777    0.500452
     42          6           0       -0.634349   -3.796596    1.269929
     43          1           0       -0.442579   -4.753536    1.770168
     44          1           0       -0.210344   -3.009189    1.911824
     45          6           0        0.088240   -3.741056   -0.061153
     46          8           0        0.020773   -2.692424   -0.813120
     47          7           0        0.772014   -4.820620   -0.473113
     48          1           0        1.287420   -4.803418   -1.348983
     49          1           0        0.807821   -5.665516    0.086996
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551764   0.000000
     3  C    2.533559   1.500341   0.000000
     4  C    3.642505   2.636413   1.384414   0.000000
     5  N    3.182288   2.552194   1.404039   2.210577   0.000000
     6  C    4.350670   3.691405   2.261659   2.219587   1.361846
     7  N    4.596056   3.754129   2.274863   1.408697   2.205378
     8  C    8.270348   8.518947   7.401433   7.348441   6.342255
     9  C    8.579072   8.698635   7.466023   7.127438   6.582986
    10  C    7.945060   7.826469   6.477976   5.978692   5.657961
    11  C    6.949651   6.758691   5.403215   4.764828   4.797682
    12  N    8.552296   8.211236   6.776249   6.220521   5.884388
    13  C    8.056416   7.501633   6.014760   5.300781   5.267797
    14  N    7.045000   6.543639   5.079869   4.261755   4.531772
    15  H    1.094709   2.201802   2.808853   3.586953   3.522886
    16  H    1.096308   2.178878   3.470498   4.567663   4.183557
    17  H    1.097534   2.210279   2.832601   4.058158   2.968273
    18  H    2.179513   1.095340   2.120633   2.782671   3.424305
    19  H    2.185284   1.099077   2.140605   3.351959   2.850261
    20  H    4.082839   3.067997   2.219427   1.078453   3.267316
    21  H    3.191669   2.834378   2.152645   3.192109   1.015108
    22  H    5.201712   4.665621   3.295869   3.266916   2.163424
    23  H    8.595174   8.719172   7.558399   7.545017   6.380893
    24  H    7.251397   7.590839   6.563812   6.638475   5.520936
    25  H    8.976487   9.358628   8.319994   8.319794   7.274487
    26  H    8.479315   8.724685   7.571732   7.205864   6.832752
    27  H    9.661616   9.734970   8.462918   8.061312   7.563269
    28  H    6.392530   6.357076   5.120606   4.504084   4.699162
    29  H    9.401486   9.062336   7.634430   7.137227   6.656867
    30  H    8.592201   7.872208   6.375631   5.627227   5.651577
    31  O    6.968373   5.837964   4.619377   3.335954   4.963910
    32  H    7.774904   6.669610   5.507554   4.182042   5.910851
    33  H    6.789463   5.511613   4.401856   3.247446   4.832708
    34  Cu   6.379209   5.585148   4.167575   2.990589   4.127936
    35  C    6.993310   6.912910   6.399328   5.459342   7.184909
    36  H    8.009443   7.992733   7.482826   6.535274   8.227506
    37  H    6.382700   6.497466   5.997091   5.208786   6.679206
    38  H    6.741930   6.634980   6.328223   5.468173   7.288289
    39  C    7.163452   6.791469   6.017974   4.851166   6.716451
    40  H    6.284799   5.789406   4.975657   3.776491   5.716480
    41  H    7.917555   7.412475   6.679960   5.451142   7.459743
    42  C    7.907694   7.592482   6.603180   5.421023   7.009139
    43  H    8.836739   8.598216   7.659201   6.497938   8.069680
    44  H    7.399073   7.241868   6.231353   5.180382   6.499511
    45  C    8.395101   7.854078   6.682604   5.394870   6.948455
    46  O    7.722999   7.032307   5.763041   4.455385   5.954863
    47  N    9.733014   9.157519   7.960832   6.653371   8.176944
    48  H   10.222439   9.541659   8.274431   6.957100   8.404353
    49  H   10.356859   9.868301   8.733285   7.441535   8.994931
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346654   0.000000
     8  C    5.587188   6.279783   0.000000
     9  C    5.618262   5.991752   1.555111   0.000000
    10  C    4.523703   4.744227   2.546297   1.503984   0.000000
    11  C    3.656262   3.607160   3.535154   2.635168   1.386454
    12  N    4.626293   4.853769   3.349363   2.564073   1.403971
    13  C    3.920996   3.908119   4.461140   3.703174   2.264517
    14  N    3.218062   2.948178   4.567343   3.755054   2.274946
    15  H    4.454942   4.518276   7.987800   8.169426   7.582602
    16  H    5.402566   5.620926   9.269289   9.622975   9.028016
    17  H    4.179889   4.732462   7.639410   8.123857   7.605016
    18  H    4.375017   4.116118   9.317153   9.359290   8.420980
    19  H    4.090520   4.338664   9.025347   9.320472   8.439189
    20  H    3.244741   2.188381   8.137115   7.767762   6.589770
    21  H    2.117885   3.180835   6.354430   6.828636   6.059258
    22  H    1.076821   2.166045   4.821013   4.943161   3.877098
    23  H    5.589411   6.394266   1.096841   2.211233   2.834405
    24  H    4.927660   5.697571   1.096090   2.201282   2.827236
    25  H    6.604897   7.307126   1.095234   2.182258   3.480985
    26  H    5.952839   6.202840   2.179045   1.095668   2.125372
    27  H    6.531233   6.863950   2.184349   1.098065   2.143233
    28  H    3.754977   3.594354   3.882237   3.062060   2.221143
    29  H    5.427211   5.753661   3.479499   2.854102   2.154491
    30  H    4.310456   4.247205   5.361972   4.679600   3.299366
    31  O    4.120199   2.927150   8.283644   7.560857   6.104877
    32  H    5.049059   3.828747   8.870352   8.012183   6.561442
    33  H    4.174792   3.076466   8.831634   8.238117   6.784690
    34  Cu   2.992842   1.965520   6.340645   5.600070   4.175411
    35  C    6.859212   5.822332   9.108038   8.219883   7.458806
    36  H    7.850194   6.823027   9.648647   8.667525   8.002312
    37  H    6.409441   5.531518   8.329684   7.538967   6.903275
    38  H    7.133434   6.078046   9.880069   9.088182   8.287300
    39  C    6.172687   4.998856   8.702555   7.714115   6.741879
    40  H    5.219270   4.006337   8.333135   7.471862   6.398185
    41  H    6.909517   5.652882   9.664882   8.625529   7.585731
    42  C    6.222086   5.160789   7.823678   6.658863   5.743615
    43  H    7.285159   6.250604   8.422688   7.171732   6.395356
    44  H    5.721407   4.828426   6.867036   5.749670   4.952593
    45  C    5.962331   4.868596   7.708074   6.476091   5.350317
    46  O    4.907489   3.793615   7.275392   6.182958   4.874919
    47  N    7.116759   6.053271   8.419727   7.062074   5.992434
    48  H    7.265002   6.238657   8.576483   7.216605   6.072585
    49  H    7.975496   6.915678   8.960501   7.550618   6.620751
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210681   0.000000
    13  C    2.218527   1.365773   0.000000
    14  N    1.403108   2.208274   1.349274   0.000000
    15  H    6.526149   8.321502   7.868069   6.749917   0.000000
    16  H    8.034120   9.646221   9.146087   8.131923   1.773134
    17  H    6.760640   8.217616   7.855184   6.950494   1.778142
    18  H    7.251110   8.804954   7.998339   6.966184   2.542045
    19  H    7.458072   8.704049   7.979778   7.153117   3.101450
    20  H    5.287392   6.853838   5.863437   4.750935   3.886491
    21  H    5.371550   6.292173   5.828324   5.225266   3.722307
    22  H    3.298220   3.836022   3.285352   2.892324   5.312482
    23  H    3.926003   3.169071   4.300365   4.682191   8.438456
    24  H    3.417885   3.757934   4.623959   4.477592   6.980092
    25  H    4.487570   4.308633   5.490765   5.599034   8.659003
    26  H    2.813960   3.408141   4.370843   4.127651   7.945683
    27  H    3.416902   2.770928   4.050682   4.362796   9.256199
    28  H    1.077936   3.267328   3.243096   2.180842   5.836350
    29  H    3.193313   1.015205   2.119876   3.183363   9.218088
    30  H    3.268527   2.166540   1.078757   2.173923   8.494317
    31  O    4.989704   5.836643   4.534476   3.836635   6.818493
    32  H    5.465400   6.278247   4.987145   4.334409   7.553162
    33  H    5.690298   6.465812   5.148274   4.523420   6.774428
    34  Cu   3.005643   4.115713   2.964739   1.956828   6.103638
    35  C    6.191505   8.239809   7.644340   6.351274   6.078736
    36  H    6.815652   8.820698   8.301412   7.053432   7.057749
    37  H    5.671585   7.815736   7.351348   6.031606   5.404950
    38  H    6.973352   9.031150   8.356140   7.044780   5.857423
    39  C    5.449855   7.310837   6.560603   5.333708   6.390464
    40  H    5.040917   6.891758   6.042081   4.785363   5.603989
    41  H    6.313140   8.027661   7.179462   6.032712   7.198335
    42  C    4.594868   6.325216   5.722844   4.601446   7.134193
    43  H    5.370508   7.020297   6.527760   5.487982   8.005132
    44  H    3.817684   5.716723   5.284389   4.107862   6.594000
    45  C    4.288893   5.608142   4.835422   3.914889   7.770950
    46  O    3.749938   4.942190   3.955836   3.033430   7.236196
    47  N    5.145913   6.104468   5.394868   4.736672   9.113349
    48  H    5.349659   5.953138   5.178009   4.747241   9.684417
    49  H    5.824120   6.843230   6.254849   5.584227   9.663847
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767070   0.000000
    18  H    2.499897   3.102913   0.000000
    19  H    2.501887   2.556053   1.757987   0.000000
    20  H    4.878619   4.710946   2.810451   3.850745   0.000000
    21  H    4.096977   2.670337   3.861181   2.869166   4.223711
    22  H    6.254098   4.859192   5.416329   4.971646   4.254096
    23  H    9.600400   7.917419   9.563651   9.113063   8.399041
    24  H    8.228763   6.592813   8.415422   8.103212   7.458541
    25  H    9.931150   8.301273  10.169617   9.873226   9.094485
    26  H    9.492713   8.083918   9.324321   9.442679   7.755833
    27  H   10.710964   9.205816  10.383141  10.338844   8.673506
    28  H    7.447832   6.271451   6.793957   7.166041   4.939431
    29  H   10.489435   9.001768   9.697626   9.490691   7.801640
    30  H    9.663081   8.422355   8.333151   8.252850   6.156569
    31  O    7.846632   7.371461   5.717791   6.348168   3.086790
    32  H    8.627578   8.230865   6.454580   7.216003   3.773051
    33  H    7.601230   7.226397   5.347799   5.889980   3.002431
    34  Cu   7.396012   6.569422   5.750776   6.229323   3.174490
    35  C    7.609622   7.645820   6.504665   7.972207   4.790798
    36  H    8.598990   8.642737   7.579782   9.057918   5.872152
    37  H    7.029443   6.944268   6.223761   7.585277   4.716716
    38  H    7.232562   7.516157   6.080621   7.673664   4.678820
    39  C    7.903685   7.769467   6.426454   7.781086   4.169196
    40  H    7.056387   6.897527   5.442475   6.748455   3.076858
    41  H    8.604740   8.594020   6.932993   8.353039   4.642921
    42  C    8.762330   8.338605   7.415850   8.565148   4.981951
    43  H    9.656458   9.276055   8.388646   9.593378   6.026153
    44  H    8.293543   7.722516   7.199751   8.232724   4.925586
    45  C    9.317803   8.765691   7.734374   8.717053   5.037629
    46  O    8.682114   8.051208   6.981597   7.807084   4.212853
    47  N   10.656275  10.092454   9.021357   9.992902   6.284393
    48  H   11.171246  10.543760   9.440368  10.303509   6.648192
    49  H   11.250319  10.741994   9.691840  10.750552   7.018813
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561845   0.000000
    23  H    6.326265   4.682402   0.000000
    24  H    5.480546   4.269049   1.780715   0.000000
    25  H    7.221718   5.866305   1.769256   1.772349   0.000000
    26  H    7.122836   5.440218   3.101628   2.530200   2.504122
    27  H    7.812662   5.794618   2.562168   3.098450   2.494740
    28  H    5.301283   3.651604   4.485401   3.554471   4.720846
    29  H    6.976080   4.540710   3.063852   4.102123   4.319103
    30  H    6.215793   3.688124   5.047079   5.557636   6.385004
    31  O    5.930315   4.613475   8.346958   7.974037   9.331895
    32  H    6.887568   5.503621   8.967243   8.628953   9.897018
    33  H    5.760920   4.750745   8.832297   8.460249   9.897376
    34  Cu   5.054474   3.276427   6.489225   6.047018   7.371269
    35  C    8.043383   7.546215   9.822307   8.612938   9.766501
    36  H    9.075663   8.478530  10.415906   9.223471  10.236976
    37  H    7.465494   7.060007   9.096329   7.779639   8.937635
    38  H    8.135134   7.930928  10.566338   9.306080  10.561265
    39  C    7.659397   6.803370   9.294720   8.305437   9.470647
    40  H    6.679320   5.925743   8.846980   7.865801   9.172004
    41  H    8.433672   7.560543  10.211370   9.306827  10.456533
    42  C    7.923330   6.625852   8.432964   7.594410   8.551169
    43  H    8.966834   7.650424   9.090115   8.262832   9.063189
    44  H    7.347019   6.058023   7.542389   6.606899   7.555383
    45  C    7.890517   6.242212   8.150367   7.606493   8.529267
    46  O    6.907290   5.183962   7.584980   7.127350   8.199270
    47  N    9.111391   7.295201   8.825850   8.465741   9.195584
    48  H    9.329225   7.356312   8.868328   8.702316   9.387070
    49  H    9.923731   8.167872   9.443372   9.028479   9.658430
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756450   0.000000
    28  H    2.865088   3.955945   0.000000
    29  H    3.833418   2.725786   4.225264   0.000000
    30  H    5.406017   4.907484   4.255334   2.560951   0.000000
    31  O    7.774473   8.171087   5.154354   6.651518   4.390893
    32  H    8.178336   8.546512   5.618237   7.068344   4.800580
    33  H    8.496906   8.884887   5.853911   7.247475   4.916970
    34  Cu   5.796743   6.268816   3.206660   5.036114   3.236984
    35  C    7.634105   8.961319   5.367251   9.225046   8.268314
    36  H    8.000052   9.330475   5.992312   9.775405   8.941178
    37  H    6.898792   8.338949   4.741287   8.802819   8.080599
    38  H    8.534124   9.880600   6.150275  10.032219   8.927668
    39  C    7.290346   8.390076   4.830302   8.281563   7.063305
    40  H    7.159870   8.221080   4.471722   7.882937   6.503729
    41  H    8.243415   9.243820   5.793059   8.971054   7.556696
    42  C    6.220268   7.206742   4.074495   7.243954   6.292047
    43  H    6.636144   7.622965   4.840979   7.886486   7.103504
    44  H    5.240798   6.363979   3.156377   6.653165   6.006743
    45  C    6.264039   6.907705   4.126437   6.465752   5.217186
    46  O    6.156997   6.683106   3.768305   5.823486   4.232535
    47  N    6.875309   7.305945   5.128742   6.834683   5.647195
    48  H    7.171208   7.368163   5.528129   6.590485   5.254969
    49  H    7.249517   7.746686   5.707633   7.548940   6.563636
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977982   0.000000
    33  H    0.978675   1.637393   0.000000
    34  Cu   1.992322   2.587902   2.720178   0.000000
    35  C    5.801749   5.729740   6.379787   5.375930   0.000000
    36  H    6.645818   6.465107   7.279322   6.208871   1.098074
    37  H    6.045632   6.127949   6.624634   5.296802   1.098685
    38  H    6.032686   5.983451   6.467949   5.867149   1.095380
    39  C    4.457655   4.282351   5.126814   4.182287   1.541673
    40  H    3.629312   3.633533   4.217285   3.413092   2.177206
    41  H    4.554138   4.173093   5.175671   4.708607   2.172743
    42  C    4.655485   4.441202   5.509326   3.934417   2.569352
    43  H    5.637856   5.315592   6.501563   4.975220   2.811493
    44  H    4.946566   4.930228   5.790440   3.800530   2.784626
    45  C    3.783770   3.437138   4.727585   3.207027   3.922111
    46  O    2.617363   2.444958   3.585259   2.000491   4.483794
    47  N    4.601905   4.050903   5.544496   4.240506   4.874312
    48  H    4.524893   3.912124   5.448184   4.316077   5.806487
    49  H    5.540360   4.959134   6.466983   5.169803   4.885156
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773683   0.000000
    38  H    1.766620   1.773994   0.000000
    39  C    2.196659   2.196846   2.184285   0.000000
    40  H    3.098756   2.537783   2.522892   1.099469   0.000000
    41  H    2.544057   3.095626   2.501397   1.099505   1.768494
    42  C    2.831085   2.845879   3.522021   1.556731   2.178599
    43  H    2.629300   3.188870   3.809968   2.190205   3.087173
    44  H    3.137029   2.614516   3.796262   2.179653   2.527286
    45  C    4.257474   4.237276   4.732488   2.556816   2.759876
    46  O    5.065656   4.689328   5.146749   3.053708   2.756785
    47  N    4.970473   5.300599   5.696360   3.575682   3.965982
    48  H    5.957239   6.225830   6.579741   4.428696   4.667908
    49  H    4.753888   5.369128   5.745393   3.788198   4.415863
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.180345   0.000000
    43  H    2.530355   1.096700   0.000000
    44  H    3.082515   1.100826   1.765431   0.000000
    45  C    2.810509   1.515586   2.158847   2.125422   0.000000
    46  O    3.368475   2.446932   3.337103   2.753012   1.292144
    47  N    3.535630   2.462657   2.551871   3.151862   1.342652
    48  H    4.323713   3.400822   3.567140   4.011909   2.055518
    49  H    3.668855   2.640464   2.286542   3.379753   2.059925
                   46         47         48         49
    46  O    0.000000
    47  N    2.282364   0.000000
    48  H    2.519492   1.016409   0.000000
    49  H    3.204517   1.014324   1.742201   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.228068   -1.258749    1.689977
      2          6           0        5.067665   -0.724243    0.242032
      3          6           0        3.650750   -0.816155   -0.242663
      4          6           0        2.701520    0.152027   -0.522287
      5          7           0        2.985044   -2.038288   -0.428540
      6          6           0        1.690619   -1.806747   -0.782771
      7          7           0        1.489492   -0.477850   -0.866774
      8          6           0       -2.310767   -4.654028    1.881543
      9          6           0       -3.099132   -3.321851    1.732703
     10          6           0       -2.556751   -2.446527    0.636529
     11          6           0       -1.643657   -1.403527    0.662313
     12          7           0       -2.863022   -2.621182   -0.722452
     13          6           0       -2.168432   -1.714045   -1.470772
     14          7           0       -1.410896   -0.959174   -0.648063
     15          1           0        4.608291   -0.695778    2.395192
     16          1           0        6.274023   -1.160282    2.003304
     17          1           0        4.962761   -2.320962    1.766767
     18          1           0        5.383501    0.323705    0.199355
     19          1           0        5.731981   -1.277852   -0.436328
     20          1           0        2.804706    1.223870   -0.462577
     21          1           0        3.406732   -2.953895   -0.309014
     22          1           0        0.963938   -2.576004   -0.982072
     23          1           0       -2.347358   -5.254136    0.964159
     24          1           0       -1.260981   -4.464715    2.133580
     25          1           0       -2.748820   -5.252743    2.687264
     26          1           0       -3.057316   -2.767718    2.676989
     27          1           0       -4.159441   -3.539384    1.547844
     28          1           0       -1.155413   -0.965590    1.517753
     29          1           0       -3.516506   -3.305299   -1.090668
     30          1           0       -2.239651   -1.626916   -2.543644
     31          8           0        0.556640    1.758275   -2.509255
     32          1           0        0.058831    2.585965   -2.662756
     33          1           0        1.363761    1.678906   -3.057035
     34         29           0       -0.197473    0.481347   -1.178799
     35          6           0        0.657641    3.898348    2.882422
     36          1           0        0.033932    4.565855    3.491675
     37          1           0        0.743431    2.942002    3.416415
     38          1           0        1.656436    4.344863    2.828658
     39          6           0        0.069383    3.706609    1.470351
     40          1           0        0.719138    3.043980    0.880798
     41          1           0        0.038203    4.674659    0.949949
     42          6           0       -1.365167    3.103498    1.512009
     43          1           0       -2.033494    3.761752    2.080156
     44          1           0       -1.333953    2.141196    2.045692
     45          6           0       -1.928881    2.842581    0.129566
     46          8           0       -1.314649    2.072167   -0.706386
     47          7           0       -3.063802    3.460476   -0.234956
     48          1           0       -3.478909    3.284847   -1.145960
     49          1           0       -3.541918    4.096045    0.394576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1988785      0.1864017      0.1273957
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2135.3094577475 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12818 LenP2D=   49974.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.69D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996581   -0.023389   -0.005891   -0.079022 Ang=  -9.48 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58474864     A.U. after   18 cycles
            NFock= 18  Conv=0.93D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12818 LenP2D=   49974.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000230686    0.000023436   -0.000072029
      3        6           0.000411080    0.000071037   -0.000074063
      4        6          -0.000122929   -0.000680544   -0.000629571
      5        7          -0.000288523    0.000066531    0.001590467
      6        6          -0.000433254    0.001161856   -0.004004193
      7        7           0.001655005   -0.001293982    0.002185189
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000144811    0.000388492   -0.000518045
     10        6          -0.000336318    0.001154196    0.000133736
     11        6          -0.000217027   -0.000331163    0.000959148
     12        7          -0.000229805   -0.001192384    0.000190896
     13        6           0.000732142    0.000369413    0.001035117
     14        7           0.000891634    0.000308481   -0.001273107
     15        1           0.000196774   -0.000708891    0.000346035
     16        1           0.000883336   -0.000381421    0.000190420
     17        1           0.000035149    0.000110067    0.000293443
     18        1           0.000130971    0.000111369   -0.000098903
     19        1          -0.000101710   -0.000021310    0.000379526
     20        1           0.000232044    0.000399326   -0.001026694
     21        1           0.000075545   -0.000348942   -0.000011952
     22        1           0.000084815   -0.000164474   -0.000189677
     23        1          -0.000065167    0.000102982   -0.000154641
     24        1          -0.000108869    0.000188072   -0.000118572
     25        1          -0.000121167    0.000084601   -0.000092720
     26        1          -0.000125602    0.000104851   -0.000202159
     27        1           0.000097605   -0.000020780   -0.000075418
     28        1          -0.000015860    0.000157218   -0.000126428
     29        1          -0.000016030   -0.000084925    0.000006203
     30        1          -0.000191862    0.000056974    0.000072136
     31        8          -0.003493156    0.002288683   -0.003560407
     32        1          -0.000950677    0.000907312    0.001089246
     33        1           0.002412833   -0.001456521    0.000864902
     34       29          -0.001943585   -0.003419365    0.004355291
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000003247    0.000483845   -0.000672992
     37        1          -0.000155575   -0.000140476   -0.000212272
     38        1          -0.000160790    0.000145459   -0.000301652
     39        6          -0.000087930   -0.001090840   -0.001165930
     40        1          -0.000098175   -0.000073940   -0.000027028
     41        1          -0.000041080    0.000476458    0.000269679
     42        6           0.000790069    0.000811224    0.001652943
     43        1          -0.000544850    0.000228723   -0.000191449
     44        1          -0.000428874   -0.000559881   -0.000330333
     45        6          -0.003253193    0.003132969    0.002317089
     46        8           0.003878233   -0.001329550   -0.003056350
     47        7           0.002212234    0.000021801   -0.000768930
     48        1          -0.000815507   -0.000753519   -0.000115955
     49        1           0.000176879   -0.000113447   -0.000559042
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004355291 RMS     0.001127535

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002780174 RMS     0.000607677
 Search for a local minimum.
 Step number   7 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -9.92D-04 DEPred=-7.69D-04 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 9.06D-01 DXNew= 2.4000D+00 2.7182D+00
 Trust test= 1.29D+00 RLast= 9.06D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00054   0.00229   0.00230   0.00230   0.00248
     Eigenvalues ---    0.00407   0.00628   0.00762   0.00894   0.00973
     Eigenvalues ---    0.01414   0.01459   0.01628   0.01726   0.01879
     Eigenvalues ---    0.01896   0.01929   0.02005   0.02090   0.02207
     Eigenvalues ---    0.02261   0.02293   0.02308   0.02444   0.02451
     Eigenvalues ---    0.02651   0.02922   0.03395   0.03454   0.03621
     Eigenvalues ---    0.03931   0.04069   0.04153   0.04540   0.04835
     Eigenvalues ---    0.05252   0.05291   0.05328   0.05339   0.05349
     Eigenvalues ---    0.05400   0.05439   0.05572   0.05588   0.05844
     Eigenvalues ---    0.08158   0.08644   0.09320   0.09378   0.09421
     Eigenvalues ---    0.09741   0.11989   0.12136   0.12718   0.12842
     Eigenvalues ---    0.12869   0.13644   0.15132   0.15571   0.15812
     Eigenvalues ---    0.15965   0.15990   0.15993   0.15995   0.15995
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16004
     Eigenvalues ---    0.16014   0.16050   0.16073   0.16528   0.18520
     Eigenvalues ---    0.21815   0.21953   0.22297   0.22769   0.22819
     Eigenvalues ---    0.22940   0.23480   0.23569   0.24363   0.24848
     Eigenvalues ---    0.24967   0.25679   0.27197   0.27527   0.27795
     Eigenvalues ---    0.28349   0.30362   0.31832   0.32165   0.33473
     Eigenvalues ---    0.33587   0.33834   0.33859   0.33863   0.33932
     Eigenvalues ---    0.33947   0.33969   0.33996   0.34050   0.34075
     Eigenvalues ---    0.34126   0.34169   0.34176   0.34193   0.34222
     Eigenvalues ---    0.34377   0.36184   0.36270   0.36356   0.36407
     Eigenvalues ---    0.39655   0.40158   0.42675   0.43005   0.44930
     Eigenvalues ---    0.45093   0.45143   0.45168   0.45387   0.45550
     Eigenvalues ---    0.50209   0.50687   0.51649   0.52062   0.53419
     Eigenvalues ---    0.53687   0.56712   0.699781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-2.75713565D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=F  En-DIIS coefs:    0.80355    0.00103    0.00379    0.00249    0.18914
 Iteration  1 RMS(Cart)=  0.24990711 RMS(Int)=  0.03789239
 Iteration  2 RMS(Cart)=  0.12116520 RMS(Int)=  0.00547965
 Iteration  3 RMS(Cart)=  0.00824642 RMS(Int)=  0.00337856
 Iteration  4 RMS(Cart)=  0.00013929 RMS(Int)=  0.00337843
 New curvilinear step failed, DQL= 5.63D-06 SP=-1.23D-01.
 ITry= 1 IFail=1 DXMaxC= 1.37D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.24031821 RMS(Int)=  0.02805029
 Iteration  2 RMS(Cart)=  0.08704046 RMS(Int)=  0.00329162
 Iteration  3 RMS(Cart)=  0.00438123 RMS(Int)=  0.00243484
 Iteration  4 RMS(Cart)=  0.00003543 RMS(Int)=  0.00243481
 New curvilinear step failed, DQL= 3.77D-05 SP=-3.74D-03.
 ITry= 2 IFail=1 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.22722240 RMS(Int)=  0.01908816
 Iteration  2 RMS(Cart)=  0.05738273 RMS(Int)=  0.00187573
 Iteration  3 RMS(Cart)=  0.00191712 RMS(Int)=  0.00162258
 Iteration  4 RMS(Cart)=  0.00000408 RMS(Int)=  0.00162258
 New curvilinear step failed, DQL= 1.28D-04 SP=-3.16D-05.
 ITry= 3 IFail=1 DXMaxC= 1.06D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20728708 RMS(Int)=  0.01213113
 Iteration  2 RMS(Cart)=  0.03316643 RMS(Int)=  0.00100913
 Iteration  3 RMS(Cart)=  0.00064886 RMS(Int)=  0.00096630
 New curvilinear step failed, DQL= 1.20D-04 SP=-7.71D-05.
 ITry= 4 IFail=1 DXMaxC= 9.00D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17987061 RMS(Int)=  0.00814132
 Iteration  2 RMS(Cart)=  0.01687906 RMS(Int)=  0.00056001
 Iteration  3 RMS(Cart)=  0.00015734 RMS(Int)=  0.00055721
 New curvilinear step failed, DQL= 1.07D-04 SP=-6.09D-04.
 ITry= 5 IFail=1 DXMaxC= 7.36D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14072342 RMS(Int)=  0.00489782
 Iteration  2 RMS(Cart)=  0.00961355 RMS(Int)=  0.00056813
 Iteration  3 RMS(Cart)=  0.00004590 RMS(Int)=  0.00056792
 New curvilinear step failed, DQL= 2.87D-05 SP=-1.61D-03.
 ITry= 6 IFail=1 DXMaxC= 5.68D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09802455 RMS(Int)=  0.00245679
 Iteration  2 RMS(Cart)=  0.00458580 RMS(Int)=  0.00078427
 New curvilinear step failed, DQL= 8.29D-05 SP=-5.85D-04.
 ITry= 7 IFail=1 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05472798 RMS(Int)=  0.00119523
 Iteration  2 RMS(Cart)=  0.00143514 RMS(Int)=  0.00096101
 New curvilinear step failed, DQL= 9.33D-05 SP=-1.11D-02.
 ITry= 8 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01505419 RMS(Int)=  0.00104457
 Iteration  2 RMS(Cart)=  0.00025204 RMS(Int)=  0.00103750
 New curvilinear step failed, DQL= 1.40D-04 SP=-1.34D-03.
 ITry= 9 IFail=1 DXMaxC= 6.88D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03800210 RMS(Int)=  0.00112128
 Iteration  2 RMS(Cart)=  0.00082886 RMS(Int)=  0.00099872
 New curvilinear step failed, DQL= 9.37D-06 SP=-1.02D-01.
 ITry=10 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.07362872 RMS(Int)=  0.07963979 XScale=  4.97204127
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.07347994 RMS(Int)=  0.05978997 XScale=  2.46823476
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.07303739 RMS(Int)=  0.04078538 XScale=  1.63411374
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.07244175 RMS(Int)=  0.02431137 XScale=  1.21987425
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.07347838 RMS(Int)=  0.01382228 XScale=  0.97636716
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01469568 RMS(Int)=  0.02083666 XScale=  1.16317312
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01477360 RMS(Int)=  0.01731794 XScale=  1.11204959
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01495466 RMS(Int)=  0.01362108 XScale=  1.06599966
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01542437 RMS(Int)=  0.00944549 XScale=  1.02482045
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01724158 RMS(Int)=  0.00448311 XScale=  0.98927679
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00344832 RMS(Int)=  0.00820360 XScale=  1.01788507
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00353452 RMS(Int)=  0.00689373 XScale=  1.01128327
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00366424 RMS(Int)=  0.00552929 XScale=  1.00513700
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00389207 RMS(Int)=  0.00420555 XScale=  0.99973676
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00448574 RMS(Int)=  0.00342485 XScale=  0.99614401
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00089715 RMS(Int)=  0.00393783 XScale=  0.99906604
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00091976 RMS(Int)=  0.00370676 XScale=  0.99851532
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00073581 RMS(Int)=  0.00374845 XScale=  0.99862755
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00014716 RMS(Int)=  0.00389720 XScale=  0.99897968
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00002943 RMS(Int)=  0.00392960 XScale=  0.99904882
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00002945 RMS(Int)=  0.00392141 XScale=  0.99903173
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00002947 RMS(Int)=  0.00391326 XScale=  0.99901478
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00002949 RMS(Int)=  0.00390516 XScale=  0.99899795
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00002878 RMS(Int)=  0.00390535 XScale=  0.99899835
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000576 RMS(Int)=  0.00391168 XScale=  0.99901149
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000576 RMS(Int)=  0.00391009 XScale=  0.99900822
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00000576 RMS(Int)=  0.00390851 XScale=  0.99900494
 RedQX1 iteration     9 Try  4 RMS(Cart)=  0.00000576 RMS(Int)=  0.00390693 XScale=  0.99900168
 RedQX1 iteration     9 Try  5 RMS(Cart)=  0.00000576 RMS(Int)=  0.00390535 XScale=  0.99899842
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000572 RMS(Int)=  0.00390536 XScale=  0.99899844
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000114 RMS(Int)=  0.00390661 XScale=  0.99900103
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000114 RMS(Int)=  0.00390630 XScale=  0.99900038
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000114 RMS(Int)=  0.00390598 XScale=  0.99899973
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000114 RMS(Int)=  0.00390598 XScale=  0.99899973
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00390624 XScale=  0.99900025
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00390617 XScale=  0.99900012
 RedQX1 iteration    13 Try  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00390611 XScale=  0.99899999
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00390611 XScale=  0.99899999
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00390616 XScale=  0.99900010
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00021972 RMS(Int)=  0.00020867 XScale=  4.97260770
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00022150 RMS(Int)=  0.00015987 XScale=  2.49637474
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00022393 RMS(Int)=  0.00011287 XScale=  1.67155572
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00022769 RMS(Int)=  0.00007021 XScale=  1.25961915
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00023568 RMS(Int)=  0.00004462 XScale=  1.01249523
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00002238 RMS(Int)=  0.00004319 XScale=  1.01360178
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000091 RMS(Int)=  0.00004318 XScale=  1.01363031
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00156   0.00000   0.00000  -0.00007  -7.67625
    Y1        6.25070  -0.00156   0.00000   0.00000   0.00005   6.25075
    Z1        3.45364   0.00009   0.00000   0.00000  -0.00001   3.45363
    X8        7.77060  -0.00049   0.00000   0.00000   0.00002   7.77063
    Y8        4.32172   0.00028   0.00000   0.00000  -0.00004   4.32168
    Z8        4.84352  -0.00054   0.00000   0.00000   0.00001   4.84353
   X35       -5.43851  -0.00061   0.00000   0.00000   0.00005  -5.43846
   Y35       -6.71216   0.00047   0.00000   0.00000  -0.00001  -6.71217
   Z35        4.72043  -0.00126   0.00000   0.00000   0.00000   4.72044
    R1        2.93241   0.00086   0.00078  -0.00233   0.00306   2.93547
    R2        2.06870   0.00080   0.00067  -0.00174   0.00252   2.07121
    R3        2.07172  -0.00088  -0.00062   0.00117   0.00078   2.07250
    R4        2.07404   0.00016  -0.00006   0.00049   0.00473   2.07877
    R5        2.83523   0.00112   0.00086  -0.00024  -0.00243   2.83280
    R6        2.06989  -0.00015  -0.00016   0.00009   0.00405   2.07394
    R7        2.07695  -0.00021  -0.00024   0.00047   0.00380   2.08075
    R8        2.61616   0.00092   0.00024   0.00040  -0.00013   2.61604
    R9        2.65325  -0.00007  -0.00002   0.00054   0.00199   2.65524
   R10        2.66205   0.00003  -0.00025   0.00038  -0.00075   2.66130
   R11        2.03798  -0.00039  -0.00059   0.00133   0.00247   2.04045
   R12        2.57352   0.00044   0.00014   0.00052  -0.00094   2.57258
   R13        1.91828  -0.00033  -0.00025   0.00013   0.00086   1.91914
   R14        2.54481   0.00009   0.00016  -0.00263  -0.00059   2.54422
   R15        2.03490   0.00005  -0.00014   0.00132   0.00224   2.03714
   R16        3.71429  -0.00080  -0.00391   0.00140  -0.00537   3.70892
   R17        2.93873   0.00013  -0.00035   0.00115   0.01228   2.95102
   R18        2.07273   0.00015   0.00002  -0.00016   0.01063   2.08336
   R19        2.07131   0.00014   0.00010  -0.00057   0.00913   2.08044
   R20        2.06969  -0.00013  -0.00009  -0.00007   0.00120   2.07089
   R21        2.84212  -0.00017   0.00030  -0.00078   0.00051   2.84263
   R22        2.07051  -0.00017   0.00002  -0.00057   0.01038   2.08089
   R23        2.07504   0.00011  -0.00007   0.00104   0.01038   2.08542
   R24        2.62002   0.00039   0.00033  -0.00027   0.00058   2.62060
   R25        2.65312  -0.00055  -0.00054   0.00002   0.00496   2.65808
   R26        2.65149   0.00099   0.00082  -0.00173   0.00218   2.65367
   R27        2.03700  -0.00011  -0.00016   0.00017   0.00421   2.04122
   R28        2.58094  -0.00067  -0.00018   0.00009   0.00052   2.58146
   R29        1.91846  -0.00004  -0.00006  -0.00026   0.00123   1.91969
   R30        2.54976  -0.00030  -0.00034   0.00013   0.00398   2.55374
   R31        2.03856  -0.00009  -0.00010   0.00010   0.00381   2.04236
   R32        3.69787   0.00122   0.00399  -0.01624  -0.01202   3.68585
   R33        1.84812  -0.00116  -0.00079   0.00160   0.00674   1.85486
   R34        1.84943  -0.00278  -0.00179   0.00054   0.00033   1.84976
   R35        3.76494   0.00191   0.01861  -0.03463  -0.01566   3.74929
   R36        3.78038  -0.00092  -0.01305   0.06391   0.05415   3.83453
   R37        2.07506  -0.00075  -0.00068   0.00057   0.00231   2.07737
   R38        2.07621  -0.00028  -0.00050   0.00086   0.00275   2.07896
   R39        2.06997   0.00021   0.00012  -0.00047   0.00137   2.07134
   R40        2.91334  -0.00008   0.00046  -0.00215  -0.00098   2.91236
   R41        2.07769  -0.00004  -0.00040   0.00323   0.00524   2.08293
   R42        2.07776  -0.00048  -0.00041   0.00079   0.00273   2.08050
   R43        2.94180  -0.00009  -0.00288   0.01071   0.01153   2.95332
   R44        2.07246  -0.00038  -0.00002  -0.00069   0.00264   2.07510
   R45        2.08026  -0.00076   0.00007  -0.00280   0.00078   2.08103
   R46        2.86404   0.00030   0.00123  -0.00506  -0.00169   2.86236
   R47        2.44180  -0.00118  -0.00177   0.00218  -0.00012   2.44168
   R48        2.53725   0.00192   0.00137  -0.00241   0.00154   2.53878
   R49        1.92073  -0.00033  -0.00044  -0.00002   0.00069   1.92142
   R50        1.91680  -0.00021  -0.00011  -0.00106   0.00022   1.91702
    A1        1.94490  -0.00042  -0.00107   0.00209   0.00216   1.94706
    A2        1.91173   0.00060   0.00131   0.00045   0.00064   1.91237
    A3        1.95375   0.00036  -0.00032   0.00240   0.00234   1.95609
    A4        1.88583  -0.00015  -0.00012  -0.00049  -0.00164   1.88420
    A5        1.89208  -0.00006  -0.00042   0.00035   0.00011   1.89219
    A6        1.87293  -0.00034   0.00067  -0.00517  -0.00400   1.86893
    A7        1.95839   0.00048  -0.00019   0.00349  -0.00459   1.95380
    A8        1.91357  -0.00009  -0.00032   0.00084   0.00234   1.91590
    A9        1.91764  -0.00033  -0.00060   0.00132   0.00430   1.92194
   A10        1.89477  -0.00028   0.00023  -0.00371  -0.00136   1.89341
   A11        1.91832   0.00013   0.00097  -0.00091   0.00138   1.91970
   A12        1.85832   0.00006  -0.00008  -0.00134  -0.00198   1.85634
   A13        2.30492   0.00018  -0.00017  -0.00040  -0.00096   2.30396
   A14        2.14583   0.00002   0.00022   0.00112  -0.00043   2.14540
   A15        1.83061  -0.00019  -0.00024   0.00101   0.00257   1.83319
   A16        1.90352   0.00007   0.00014  -0.00153  -0.00349   1.90003
   A17        2.23734   0.00018   0.00113  -0.00102   0.00090   2.23824
   A18        2.14154  -0.00027  -0.00112   0.00126   0.00103   2.14257
   A19        1.91464   0.00008   0.00027  -0.00152  -0.00234   1.91230
   A20        2.18043   0.00005   0.00000   0.00045   0.00146   2.18189
   A21        2.18809  -0.00014  -0.00028   0.00094   0.00066   2.18875
   A22        1.90283   0.00010  -0.00024   0.00079   0.00006   1.90289
   A23        2.17501   0.00019   0.00017  -0.00022  -0.00023   2.17478
   A24        2.20511  -0.00028   0.00009  -0.00053   0.00035   2.20546
   A25        1.87285  -0.00003   0.00011   0.00126   0.00276   1.87561
   A26        2.16406  -0.00017  -0.00638   0.01737   0.01019   2.17425
   A27        2.23911   0.00025   0.00411  -0.00688  -0.00651   2.23261
   A28        1.95167  -0.00005  -0.00104   0.00396   0.00341   1.95507
   A29        1.93862   0.00012   0.00008   0.00022   0.00352   1.94214
   A30        1.91340   0.00018   0.00066  -0.00359  -0.00690   1.90650
   A31        1.89523  -0.00015  -0.00033  -0.00019  -0.00059   1.89463
   A32        1.87850  -0.00002   0.00064  -0.00163   0.00089   1.87939
   A33        1.88423  -0.00009   0.00002   0.00111  -0.00050   1.88373
   A34        1.96655   0.00035  -0.00062   0.00721   0.00069   1.96724
   A35        1.90860   0.00000   0.00016   0.00085   0.00193   1.91053
   A36        1.91338  -0.00016  -0.00047  -0.00063   0.00350   1.91688
   A37        1.89656  -0.00023   0.00124  -0.00926  -0.00580   1.89076
   A38        1.91859  -0.00008  -0.00039   0.00104  -0.00075   1.91784
   A39        1.85681   0.00011   0.00013   0.00033   0.00032   1.85713
   A40        2.29399   0.00085   0.00059  -0.00298  -0.00459   2.28940
   A41        2.15846  -0.00081  -0.00045   0.00259   0.00315   2.16161
   A42        1.82891  -0.00003  -0.00014   0.00016   0.00115   1.83006
   A43        1.90723  -0.00030  -0.00019   0.00033  -0.00175   1.90548
   A44        2.23787   0.00021   0.00090  -0.00293  -0.00187   2.23600
   A45        2.13808   0.00009  -0.00073   0.00263   0.00362   2.14169
   A46        1.91429   0.00032   0.00040  -0.00084  -0.00022   1.91407
   A47        2.18380  -0.00015  -0.00046   0.00287   0.00352   2.18732
   A48        2.18489  -0.00016   0.00009  -0.00199  -0.00321   2.18168
   A49        1.89974   0.00034   0.00005   0.00023  -0.00156   1.89818
   A50        2.17122  -0.00001   0.00047  -0.00341  -0.00291   2.16831
   A51        2.21217  -0.00034  -0.00056   0.00339   0.00452   2.21669
   A52        1.87458  -0.00033  -0.00015  -0.00008   0.00203   1.87660
   A53        2.20099  -0.00038  -0.01164   0.03308   0.02006   2.22105
   A54        2.20759   0.00071   0.01110  -0.03260  -0.02237   2.18522
   A55        1.98294  -0.00009  -0.00374   0.01084   0.00792   1.99086
   A56        2.04269  -0.00004   0.01269  -0.09078  -0.07944   1.96325
   A57        2.25745   0.00013  -0.01134   0.07904   0.06616   2.32362
   A58        1.70107   0.00000   0.00112  -0.00124  -0.00721   1.69386
   A59        1.66486  -0.00078  -0.00574  -0.00024   0.00177   1.66663
   A60        2.54971   0.00183  -0.02056   0.15856   0.13103   2.68074
   A61        2.66301   0.00066  -0.01273   0.05650   0.04378   2.70679
   A62        1.74676  -0.00115   0.00211  -0.03651  -0.02850   1.71826
   A63        1.42973   0.00082   0.02210  -0.07688  -0.05312   1.37661
   A64        1.87950   0.00024   0.00073  -0.00286  -0.00199   1.87751
   A65        1.87272   0.00034   0.00051  -0.00007   0.00099   1.87371
   A66        1.94665  -0.00041  -0.00024  -0.00127  -0.00159   1.94506
   A67        1.88334   0.00009  -0.00032   0.00219   0.00247   1.88581
   A68        1.94626   0.00014  -0.00059   0.00368   0.00297   1.94923
   A69        1.93229  -0.00036  -0.00004  -0.00172  -0.00277   1.92952
   A70        1.91835   0.00018  -0.00033   0.00354   0.00208   1.92043
   A71        1.91223  -0.00002  -0.00064  -0.00272  -0.00423   1.90800
   A72        1.95551  -0.00049  -0.00128   0.00713   0.00813   1.96365
   A73        1.86878  -0.00014   0.00113  -0.00512  -0.00343   1.86535
   A74        1.90228   0.00014   0.00071  -0.00039  -0.00030   1.90198
   A75        1.90460   0.00035   0.00053  -0.00303  -0.00284   1.90176
   A76        1.92080  -0.00018   0.00009  -0.00891  -0.00732   1.91348
   A77        1.90235   0.00046   0.00016   0.01102   0.01271   1.91506
   A78        1.96605  -0.00128   0.00452  -0.02433  -0.02508   1.94096
   A79        1.86587  -0.00007  -0.00093   0.00679   0.00536   1.87123
   A80        1.92752   0.00058  -0.00264   0.00846   0.00763   1.93515
   A81        1.87787   0.00057  -0.00151   0.00914   0.00855   1.88642
   A82        2.11292   0.00149  -0.00079   0.01366   0.01049   2.12341
   A83        2.07466   0.00092   0.00007  -0.00106  -0.00384   2.07083
   A84        2.09504  -0.00241   0.00078  -0.01369  -0.00733   2.08771
   A85        2.10486   0.00025   0.00136  -0.00166  -0.00054   2.10432
   A86        2.11565   0.00040   0.00007  -0.00144  -0.00120   2.11445
   A87        2.06240  -0.00063  -0.00143   0.00210   0.00037   2.06278
   A88        2.81474  -0.00049   0.03148  -0.07649  -0.06213   2.75262
   A89        2.78940  -0.00268   0.05759  -0.35138  -0.29709   2.49230
    D1       -1.04413   0.00018   0.00058   0.00482   0.00470  -1.03943
    D2        1.06274   0.00008   0.00052   0.00300   0.00156   1.06430
    D3        3.09935  -0.00009  -0.00011   0.00263   0.00305   3.10239
    D4       -3.12987   0.00024   0.00055   0.00382   0.00496  -3.12491
    D5       -1.02300   0.00014   0.00049   0.00200   0.00182  -1.02119
    D6        1.01360  -0.00002  -0.00014   0.00163   0.00330   1.01691
    D7        1.07809   0.00005  -0.00095   0.00846   0.00806   1.08615
    D8       -3.09823  -0.00005  -0.00101   0.00665   0.00492  -3.09331
    D9       -1.06162  -0.00022  -0.00164   0.00628   0.00640  -1.05522
   D10        1.93840  -0.00013  -0.02560   0.14119   0.11395   2.05235
   D11       -1.12806  -0.00010  -0.02202   0.10522   0.08317  -1.04490
   D12       -0.17929  -0.00014  -0.02524   0.14041   0.11488  -0.06441
   D13        3.03743  -0.00011  -0.02165   0.10445   0.08410   3.12153
   D14       -2.20546  -0.00013  -0.02581   0.14463   0.11727  -2.08819
   D15        1.01126  -0.00010  -0.02222   0.10867   0.08648   1.09774
   D16       -3.07456   0.00078   0.00458  -0.00204   0.00617  -3.06839
   D17        0.02481   0.00019   0.01176  -0.03675  -0.02447   0.00034
   D18        0.00181   0.00077   0.00148   0.02919   0.03285   0.03467
   D19        3.10118   0.00018   0.00867  -0.00552   0.00221   3.10339
   D20        3.06800   0.00013   0.00039   0.00539   0.00305   3.07105
   D21       -0.06612  -0.00016  -0.00329   0.02336   0.01878  -0.04735
   D22       -0.01590   0.00014   0.00315  -0.02217  -0.02053  -0.03643
   D23        3.13316  -0.00015  -0.00053  -0.00420  -0.00480   3.12836
   D24        0.01285  -0.00141  -0.00560  -0.02623  -0.03398  -0.02112
   D25        3.03537  -0.00104  -0.01867   0.07024   0.04714   3.08251
   D26       -3.08930  -0.00087  -0.01232   0.00625  -0.00537  -3.09467
   D27       -0.06679  -0.00050  -0.02538   0.10272   0.07575   0.00896
   D28        0.02465  -0.00103  -0.00681   0.00649  -0.00018   0.02447
   D29       -3.13937   0.00000   0.00089   0.00831   0.01078  -3.12859
   D30       -3.12446  -0.00073  -0.00311  -0.01158  -0.01598  -3.14043
   D31       -0.00529   0.00029   0.00459  -0.00976  -0.00502  -0.01031
   D32       -0.02281   0.00148   0.00754   0.01186   0.02062  -0.00218
   D33       -3.03857   0.00113   0.02288  -0.09230  -0.06558  -3.10415
   D34       -3.14149   0.00042  -0.00033   0.01000   0.00943  -3.13205
   D35        0.12593   0.00007   0.01501  -0.09416  -0.07677   0.04916
   D36       -2.64739   0.00056  -0.03373   0.20072   0.16560  -2.48179
   D37        0.91791   0.00022  -0.01755   0.13738   0.11837   1.03627
   D38       -0.53986   0.00005  -0.04624   0.28738   0.25008  -0.28978
   D39        0.34919   0.00098  -0.05048   0.31932   0.26470   0.61389
   D40       -2.36870   0.00064  -0.03430   0.25598   0.21747  -2.15123
   D41        2.45672   0.00048  -0.06299   0.40598   0.34919   2.80591
   D42       -1.05507   0.00003  -0.00016   0.00033   0.00015  -1.05491
   D43        3.11704   0.00008  -0.00144   0.00672   0.00571   3.12275
   D44        1.08757   0.00004  -0.00143   0.00620   0.00222   1.08978
   D45        1.06527  -0.00012  -0.00125   0.00300   0.00429   1.06956
   D46       -1.04581  -0.00006  -0.00253   0.00940   0.00984  -1.03596
   D47       -3.07528  -0.00010  -0.00251   0.00888   0.00635  -3.06893
   D48       -3.13702  -0.00003  -0.00074   0.00222   0.00144  -3.13558
   D49        1.03508   0.00003  -0.00202   0.00861   0.00699   1.04208
   D50       -0.99439  -0.00001  -0.00201   0.00809   0.00350  -0.99089
   D51       -1.64845  -0.00019   0.04503  -0.23410  -0.19063  -1.83908
   D52        1.41775  -0.00006   0.04503  -0.23887  -0.19625   1.22150
   D53        0.46948  -0.00012   0.04569  -0.23477  -0.19176   0.27772
   D54       -2.74750   0.00001   0.04570  -0.23954  -0.19739  -2.94488
   D55        2.49502  -0.00016   0.04634  -0.23907  -0.19508   2.29994
   D56       -0.72196  -0.00003   0.04635  -0.24384  -0.20070  -0.92266
   D57        3.08049  -0.00052  -0.00453   0.01383   0.00706   3.08755
   D58       -0.05669   0.00009  -0.00223   0.00721   0.00497  -0.05173
   D59        0.00377  -0.00059  -0.00451   0.01783   0.01177   0.01554
   D60       -3.13341   0.00002  -0.00222   0.01120   0.00968  -3.12373
   D61       -3.09034   0.00052   0.00568  -0.02102  -0.01363  -3.10397
   D62        0.07182   0.00002   0.00379  -0.02294  -0.01839   0.05343
   D63       -0.00718   0.00066   0.00572  -0.02487  -0.01826  -0.02544
   D64       -3.12821   0.00016   0.00383  -0.02679  -0.02302   3.13196
   D65        0.00094   0.00031   0.00176  -0.00465  -0.00128  -0.00034
   D66       -3.13244   0.00066   0.01635  -0.05548  -0.03545   3.11530
   D67        3.13842  -0.00025  -0.00036   0.00151   0.00066   3.13908
   D68        0.00505   0.00010   0.01423  -0.04932  -0.03351  -0.02846
   D69        0.00805  -0.00049  -0.00484   0.02293   0.01811   0.02616
   D70       -3.12205  -0.00045  -0.00240   0.00439   0.00095  -3.12111
   D71        3.12906   0.00001  -0.00295   0.02492   0.02295  -3.13117
   D72       -0.00104   0.00005  -0.00052   0.00638   0.00578   0.00474
   D73       -0.00548   0.00011   0.00188  -0.01118  -0.01030  -0.01578
   D74        3.12786  -0.00024  -0.01424   0.04029   0.02324  -3.13209
   D75        3.12429   0.00007  -0.00061   0.00785   0.00741   3.13169
   D76       -0.02557  -0.00028  -0.01673   0.05932   0.04095   0.01538
   D77        1.27047  -0.00003   0.05679  -0.30197  -0.25017   1.02030
   D78       -2.96591  -0.00121   0.03418  -0.24086  -0.20811   3.10916
   D79       -1.36248  -0.00150   0.07871  -0.46584  -0.38454  -1.74702
   D80       -1.86137   0.00039   0.07500  -0.36252  -0.29021  -2.15158
   D81        0.18544  -0.00079   0.05239  -0.30142  -0.24816  -0.06272
   D82        1.78886  -0.00108   0.09692  -0.52640  -0.42458   1.36428
   D83       -2.78868  -0.00029   0.08040  -0.37328  -0.29114  -3.07982
   D84        1.43987   0.00073   0.10091  -0.43296  -0.33058   1.10929
   D85       -0.24138   0.00162   0.06033  -0.20976  -0.15214  -0.39351
   D86        0.36911  -0.00051   0.11153  -0.29844  -0.18580   0.18331
   D87       -1.68553   0.00051   0.13205  -0.35812  -0.22524  -1.91078
   D88        2.91641   0.00139   0.09147  -0.13492  -0.04680   2.86961
   D89       -0.23258   0.00083   0.04780  -0.23001  -0.15930  -0.39188
   D90        3.07104   0.00043   0.03553  -0.33101  -0.30110   2.76994
   D91        1.65636   0.00000   0.05797  -0.23211  -0.16077   1.49559
   D92       -1.32320  -0.00039   0.04570  -0.33311  -0.30257  -1.62578
   D93       -1.95361   0.00072   0.04841  -0.18613  -0.12342  -2.07703
   D94        1.35002   0.00033   0.03614  -0.28712  -0.26522   1.08479
   D95        3.13087  -0.00011  -0.00033   0.00329   0.00271   3.13358
   D96        1.08194  -0.00003  -0.00113   0.00904   0.00816   1.09010
   D97       -1.03454  -0.00014  -0.00052   0.01003   0.00931  -1.02523
   D98       -1.05026   0.00001   0.00003   0.00130   0.00112  -1.04915
   D99       -3.09919   0.00009  -0.00077   0.00705   0.00656  -3.09262
   D100       1.06752  -0.00002  -0.00016   0.00805   0.00772   1.07523
   D101       1.04688  -0.00002  -0.00079   0.00536   0.00434   1.05122
   D102      -1.00205   0.00006  -0.00159   0.01112   0.00979  -0.99226
   D103      -3.11853  -0.00005  -0.00098   0.01211   0.01094  -3.10758
   D104       1.03394   0.00005   0.00696  -0.06779  -0.06014   0.97381
   D105      -1.00707  -0.00003   0.00794  -0.07734  -0.06984  -1.07690
   D106      -3.08997  -0.00025   0.00685  -0.08089  -0.07309   3.12012
   D107      -3.12224   0.00006   0.00619  -0.05890  -0.05231   3.10864
   D108       1.11994  -0.00003   0.00717  -0.06846  -0.06201   1.05792
   D109      -0.96296  -0.00025   0.00607  -0.07201  -0.06527  -1.02823
   D110      -1.08693   0.00016   0.00824  -0.06695  -0.05816  -1.14508
   D111      -3.12794   0.00007   0.00922  -0.07650  -0.06786   3.08739
   D112       1.07235  -0.00014   0.00813  -0.08005  -0.07111   1.00123
   D113       1.00617   0.00037  -0.06577   0.38710   0.32797   1.33414
   D114      -2.09923   0.00049  -0.06833   0.42228   0.34552  -1.75370
   D115      -3.12147  -0.00036  -0.06439   0.36422   0.30625  -2.81523
   D116       0.05631  -0.00024  -0.06695   0.39939   0.32380   0.38012
   D117      -1.09089   0.00020  -0.06771   0.38213   0.32190  -0.76900
   D118       2.08689   0.00032  -0.07028   0.41730   0.33945   2.42635
   D119      -3.11180  -0.00082  -0.00503   0.00088   0.00334  -3.10846
   D120       0.00453   0.00011   0.00461  -0.04612  -0.03393  -0.02940
   D121       0.06561  -0.00079  -0.00754   0.03510   0.02015   0.08576
   D122      -3.10124   0.00015   0.00209  -0.01189  -0.01712  -3.11837
         Item               Value     Threshold  Converged?
 Maximum Force            0.002780     0.000450     NO 
 RMS     Force            0.000593     0.000300     NO 
 Maximum Displacement     1.391180     0.001800     NO 
 RMS     Displacement     0.351777     0.001200     NO 
 Predicted change in Energy=-1.137171D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062099    3.307755    1.827580
      2          6           0       -4.218213    2.603941    0.451619
      3          6           0       -2.928036    2.004080   -0.020365
      4          6           0       -2.555687    0.697032   -0.283798
      5          7           0       -1.768391    2.765446   -0.243583
      6          6           0       -0.738712    1.940315   -0.578538
      7          7           0       -1.186734    0.671182   -0.613358
      8          6           0        4.112039    2.286934    2.563085
      9          6           0        3.712820    0.781712    2.679520
     10          6           0        3.002346    0.272819    1.455169
     11          6           0        1.665614   -0.020522    1.231118
     12          7           0        3.627575    0.079396    0.210104
     13          6           0        2.706733   -0.343460   -0.706047
     14          7           0        1.495323   -0.400894   -0.109879
     15          1           0       -3.722100    2.609402    2.600889
     16          1           0       -5.029661    3.716588    2.142974
     17          1           0       -3.354670    4.149008    1.783749
     18          1           0       -4.966769    1.804831    0.526152
     19          1           0       -4.598353    3.316157   -0.297135
     20          1           0       -3.152837   -0.198402   -0.197254
     21          1           0       -1.706357    3.774534   -0.147333
     22          1           0        0.265760    2.269564   -0.790029
     23          1           0        4.793949    2.469356    1.716235
     24          1           0        3.224733    2.927410    2.442631
     25          1           0        4.628839    2.595248    3.478938
     26          1           0        3.049122    0.644176    3.547357
     27          1           0        4.610700    0.170232    2.873802
     28          1           0        0.846852    0.021536    1.934408
     29          1           0        4.616103    0.217870    0.021425
     30          1           0        2.937325   -0.580681   -1.734941
     31          8           0       -1.279455   -1.553869   -2.503925
     32          1           0       -0.999133   -2.424839   -2.859269
     33          1           0       -1.988277   -1.120836   -3.021808
     34         29           0       -0.159380   -0.961037   -0.977365
     35          6           0       -2.877911   -3.551928    2.497947
     36          1           0       -2.622486   -4.376630    3.178449
     37          1           0       -2.595349   -2.611831    2.994618
     38          1           0       -3.966900   -3.556198    2.373334
     39          6           0       -2.176682   -3.708726    1.134551
     40          1           0       -2.454922   -2.875475    0.468812
     41          1           0       -2.524358   -4.634395    0.650454
     42          6           0       -0.620020   -3.757343    1.264482
     43          1           0       -0.332192   -4.563172    1.952673
     44          1           0       -0.253467   -2.813151    1.696758
     45          6           0        0.037223   -3.941823   -0.087662
     46          8           0        0.142903   -2.966962   -0.929063
     47          7           0        0.462598   -5.167866   -0.435186
     48          1           0        0.933481   -5.319318   -1.323531
     49          1           0        0.372552   -5.954029    0.199585
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553382   0.000000
     3  C    2.529935   1.499053   0.000000
     4  C    3.680092   2.634604   1.384347   0.000000
     5  N    3.137660   2.551670   1.405091   2.213547   0.000000
     6  C    4.324835   3.688977   2.260257   2.221266   1.361350
     7  N    4.601893   3.749613   2.271649   1.408300   2.204768
     8  C    8.270403   8.599528   7.504457   7.422338   6.533438
     9  C    8.219250   8.437141   7.272176   6.934163   6.520997
    10  C    7.697787   7.653608   6.351685   5.839152   5.644367
    11  C    6.651307   6.489595   5.173668   4.541942   4.661411
    12  N    8.495271   8.245487   6.836195   6.233630   6.044597
    13  C    8.097391   7.614608   6.142616   5.380891   5.468630
    14  N    6.956491   6.479877   5.035675   4.200758   4.549221
    15  H    1.096040   2.205792   2.804982   3.652273   3.454323
    16  H    1.096719   2.181080   3.468363   4.596464   4.151650
    17  H    1.100038   2.215290   2.835059   4.102349   2.922430
    18  H    2.184244   1.097482   2.120097   2.774266   3.427082
    19  H    2.191359   1.101086   2.141986   3.321517   2.883545
    20  H    4.149681   3.067441   2.220981   1.079759   3.271580
    21  H    3.109290   2.835216   2.154792   3.195466   1.015564
    22  H    5.163341   4.664710   3.295937   3.269510   2.163857
    23  H    8.896342   9.101452   7.928513   7.820384   6.855134
    24  H    7.322628   7.711434   6.691447   6.769140   5.672148
    25  H    8.875080   9.350672   8.348710   8.329395   7.403423
    26  H    7.785997   8.138699   7.092559   6.789287   6.486866
    27  H    9.282030   9.473100   8.280806   7.848889   7.559499
    28  H    5.908337   5.875574   4.690565   4.117524   4.371748
    29  H    9.387267   9.160980   7.752828   7.194257   6.879109
    30  H    8.763757   8.131703   6.635000   5.823362   5.963596
    31  O    7.080991   5.887183   4.641647   3.409440   4.899458
    32  H    8.013173   6.827377   5.603156   4.336125   5.862817
    33  H    6.886924   5.559791   4.433611   3.335161   4.782267
    34  Cu   6.428182   5.587951   4.168120   2.995416   4.124807
    35  C    6.993351   6.624093   6.100299   5.088772   6.975403
    36  H    7.933921   7.662266   7.144175   6.142773   7.965489
    37  H    6.209254   6.025348   5.523354   4.658128   6.331265
    38  H    6.886274   6.457822   6.142128   5.209783   7.186437
    39  C    7.298362   6.669633   5.876608   4.643927   6.631806
    40  H    6.531586   5.756171   4.926784   3.652312   5.727026
    41  H    8.174841   7.436545   6.684483   5.412756   7.491892
    42  C    7.879124   7.353481   6.338120   5.097591   6.792628
    43  H    8.710876   8.289864   7.332128   6.133146   7.784270
    44  H    7.210290   6.827479   5.771269   4.641573   6.097595
    45  C    8.545700   7.826020   6.644626   5.317953   6.947806
    46  O    8.040721   7.208369   5.913346   4.596042   6.081400
    47  N    9.870621   9.115778   7.943884   6.597726   8.243268
    48  H   10.455225   9.616088   8.381033   7.032198   8.592428
    49  H   10.396978   9.714808   8.618223   7.283190   8.989398
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346342   0.000000
     8  C    5.789623   6.385722   0.000000
     9  C    5.636794   5.904311   1.561610   0.000000
    10  C    4.572967   4.688911   2.552559   1.504254   0.000000
    11  C    3.591730   3.466473   3.617110   2.632965   1.386759
    12  N    4.811387   4.919947   3.262584   2.568760   1.406595
    13  C    4.135576   4.024572   4.425053   3.706790   2.266725
    14  N    3.269834   2.931939   4.606122   3.754543   2.274727
    15  H    4.411013   4.529476   7.840863   7.656675   7.210442
    16  H    5.382751   5.624939   9.262347   9.237551   8.766171
    17  H    4.159562   4.747772   7.734754   7.879753   7.452816
    18  H    4.372089   4.107591   9.316988   9.001057   8.168043
    19  H    4.107183   4.328398   9.225566   9.184741   8.372759
    20  H    3.247690   2.189721   8.159337   7.508242   6.390526
    21  H    2.118167   3.180877   6.588858   6.805554   6.082919
    22  H    1.078007   2.166975   5.102699   5.112113   4.064087
    23  H    6.013003   6.665508   1.102467   2.223712   2.846536
    24  H    5.080425   5.821569   1.100922   2.213225   2.841019
    25  H    6.760374   7.366804   1.095868   2.183362   3.483504
    26  H    5.748971   5.937571   2.190259   1.101160   2.125405
    27  H    6.608182   6.783913   2.196733   1.103559   2.147055
    28  H    3.537037   3.323947   4.023520   3.057259   2.222379
    29  H    5.656927   5.855029   3.315892   2.863443   2.159364
    30  H    4.604991   4.453423   5.298699   4.684547   3.302952
    31  O    4.026020   2.921249   8.336340   7.566099   6.111058
    32  H    4.931949   3.829446   8.816281   7.947493   6.473296
    33  H    4.111159   3.107158   8.945266   8.284162   6.847767
    34  Cu   2.985387   1.962676   6.428773   5.603920   4.175660
    35  C    6.648735   5.511348   9.108016   7.889940   7.091791
    36  H    7.587315   6.474533   9.493976   8.184957   7.498387
    37  H    6.077547   5.077387   8.317041   7.169967   6.482693
    38  H    7.024700   5.875406   9.972335   8.825493   8.004674
    39  C    6.075697   4.818586   8.805490   7.565527   6.540476
    40  H    5.218636   3.918950   8.611703   7.503552   6.377024
    41  H    6.922844   5.615657   9.777767   8.506099   7.434566
    42  C    5.989501   4.843478   7.785373   6.432640   5.422186
    43  H    6.990540   5.891793   8.188269   6.742271   5.895208
    44  H    5.292247   4.283480   6.768976   5.442454   4.492427
    45  C    5.953368   4.801483   7.901139   6.593868   5.379172
    46  O    4.998148   3.886347   7.453359   6.310209   4.935297
    47  N    7.210405   6.070134   8.825083   7.460752   6.294825
    48  H    7.486890   6.394197   9.113950   7.808439   6.578250
    49  H    8.010060   6.854610   9.353255   7.916924   6.875023
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213989   0.000000
    13  C    2.222798   1.366049   0.000000
    14  N    1.404263   2.208974   1.351381   0.000000
    15  H    6.149815   8.132312   7.809297   6.605425   0.000000
    16  H    7.721669   9.587120   9.189815   8.037687   1.773489
    17  H    6.549323   8.233459   7.944933   6.914468   1.781323
    18  H    6.915012   8.771531   8.063257   6.857725   2.549719
    19  H    7.259907   8.854366   8.180727   7.140337   3.108997
    20  H    5.028852   6.798316   5.883406   4.653388   4.004676
    21  H    5.260491   6.498664   6.061799   5.261782   3.601871
    22  H    3.359928   4.135082   3.576772   3.017577   5.245650
    23  H    4.027569   3.056267   4.258621   4.738560   8.563019
    24  H    3.548086   3.641104   4.569583   4.536934   6.955908
    25  H    4.547049   4.244681   5.463021   5.628090   8.396984
    26  H    2.778647   3.433779   4.379966   4.108751   7.113884
    27  H    3.377622   2.840787   4.087088   4.351334   8.686748
    28  H    1.080165   3.272460   3.250290   2.185879   5.293068
    29  H    3.197746   1.015856   2.118963   3.184239   9.049789
    30  H    3.275444   2.166876   1.080772   2.180028   8.562943
    31  O    4.997512   5.840587   4.537306   3.841901   7.025558
    32  H    5.441772   6.090868   4.764656   4.228216   7.910211
    33  H    5.713929   6.589659   5.292464   4.597077   6.966745
    34  Cu   3.015389   4.102878   2.944421   1.950470   6.184247
    35  C    5.892309   7.793721   7.193615   5.987900   6.219746
    36  H    6.415260   8.229854   7.730222   6.601206   7.095588
    37  H    5.289671   7.329461   6.852190   5.591041   5.355919
    38  H    6.747657   8.693283   8.021325   6.779246   6.174652
    39  C    5.326857   6.992415   6.209715   5.096467   6.667623
    40  H    5.070570   6.767198   5.868056   4.697113   6.019582
    41  H    6.259462   7.762732   6.900473   5.887145   7.596801
    42  C    4.380532   5.820167   5.157991   4.198725   7.207241
    43  H    5.014733   6.345845   5.840363   4.991843   7.959741
    44  H    3.420303   5.063542   4.542646   3.484421   6.500227
    45  C    4.446059   5.399027   4.522930   3.829455   8.017441
    46  O    3.958098   4.766648   3.675013   3.014101   7.648179
    47  N    5.542469   6.161756   5.327701   4.888391   9.338916
    48  H    5.927857   6.225455   5.318352   5.097011   9.997005
    49  H    6.159755   6.855473   6.143863   5.673949   9.791056
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.766812   0.000000
    18  H    2.504572   3.110559   0.000000
    19  H    2.510080   2.563291   1.760011   0.000000
    20  H    4.932168   4.781745   2.797608   3.801529   0.000000
    21  H    4.036485   2.566367   3.868281   2.931925   4.228359
    22  H    6.223975   4.823293   5.415503   4.999790   4.257822
    23  H    9.911659   8.320203   9.855430   9.642927   8.598242
    24  H    8.297446   6.724208   8.487271   8.298078   7.577142
    25  H    9.814724   8.308083  10.070719   9.995974   9.048389
    26  H    8.756639   7.510174   8.644611   8.966797   7.293582
    27  H   10.297927   8.970284   9.995563  10.235152   8.357020
    28  H    6.944804   5.891648   6.241916   6.744224   4.537606
    29  H   10.477727   9.060511   9.726491   9.726616   7.783157
    30  H    9.847721   8.622084   8.560252   8.604596   6.292907
    31  O    7.964636   7.430576   5.835967   6.293024   3.266126
    32  H    8.887334   8.385799   6.715155   7.244166   4.084333
    33  H    7.702315   7.261657   5.478957   5.824367   3.191424
    34  Cu   7.438839   6.629192   5.746441   6.201740   3.186059
    35  C    7.588634   7.748665   6.078337   7.612030   4.311129
    36  H    8.506872   8.669936   7.123257   8.669642   5.397613
    37  H    6.833744   6.910262   5.587831   7.070269   4.040232
    38  H    7.353634   7.751944   5.757816   7.399959   4.306439
    39  C    8.018210   7.972020   6.209190   7.567245   3.879298
    40  H    7.272372   7.202914   5.312055   6.596763   2.845602
    41  H    8.845512   8.895052   6.887994   8.271074   4.559784
    42  C    8.722174   8.382025   7.097685   8.264392   4.606288
    43  H    9.521389   9.223123   8.004107   9.238268   5.624006
    44  H    8.102384   7.622118   6.701588   7.773162   4.339416
    45  C    9.449884   8.970433   7.644654   8.614564   4.919521
    46  O    8.992367   8.380298   7.141177   7.896608   4.366047
    47  N   10.758501  10.310158   8.889359   9.879824   6.150085
    48  H   11.367643  10.848623   9.433333  10.306605   6.647576
    49  H   11.246399  10.884536   9.424166  10.530573   6.761145
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562663   0.000000
    23  H    6.886970   5.179360   0.000000
    24  H    5.633931   4.431520   1.788827   0.000000
    25  H    7.394272   6.112823   1.774889   1.776451   0.000000
    26  H    6.787080   5.403878   3.119087   2.542521   2.511348
    27  H    7.875498   6.058825   2.580603   3.115902   2.499444
    28  H    4.993748   3.579645   4.649623   3.789025   4.828353
    29  H    7.256159   4.877847   2.823685   3.890983   4.196008
    30  H    6.561416   4.019206   4.965924   5.462730   6.335005
    31  O    5.841887   4.465845   8.419164   8.052203   9.376447
    32  H    6.803454   5.283855   8.857097   8.636999   9.851305
    33  H    5.683901   4.642880   9.018709   8.568772   9.992757
    34  Cu   5.050517   3.263835   6.599889   6.186163   7.445323
    35  C    7.876998   7.388047   9.783883   8.900963   9.751995
    36  H    8.851078   8.262123  10.198484   9.385115  10.063751
    37  H    7.172714   6.807167   9.058391   8.053647   8.918359
    38  H    8.074865   7.865227  10.653241   9.683055  10.627764
    39  C    7.606813   6.738656   9.332563   8.655903   9.568247
    40  H    6.720313   5.954681   9.092272   8.356310   9.442952
    41  H    8.486205   7.584485  10.254598   9.666687  10.556339
    42  C    7.739672   6.428782   8.263589   7.801030   8.532862
    43  H    8.707221   7.386897   8.705727   8.306660   8.842188
    44  H    6.993508   5.682227   7.306276   6.753388   7.500924
    45  C    7.911119   6.255148   8.184357   7.984295   8.748535
    46  O    7.034105   5.239812   7.627803   7.457185   8.395968
    47  N    9.206180   7.448491   9.039711   9.024672   9.640740
    48  H    9.542030   7.636858   9.209062   9.351060   9.967935
    49  H    9.954253   8.283612   9.633400   9.594068  10.097538
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.765454   0.000000
    28  H    2.799871   3.882155   0.000000
    29  H    3.881927   2.852779   4.231466   0.000000
    30  H    5.423601   4.960300   4.265778   2.557500   0.000000
    31  O    7.757963   8.160049   5.167386   6.653876   4.395414
    32  H    8.176311   8.430464   5.689617   6.842017   4.490070
    33  H    8.464312   8.942682   5.822976   7.394000   5.119506
    34  Cu   5.774452   6.234174   3.233632   5.019227   3.210634
    35  C    7.337457   8.371083   5.192406   8.746702   7.782199
    36  H    7.583648   8.549020   5.738275   9.136378   8.334394
    37  H    6.539660   7.725388   4.461773   8.297718   7.556770
    38  H    8.261116   9.365467   6.013738   9.666593   8.567377
    39  C    7.216537   8.008737   4.867893   7.924591   6.646180
    40  H    7.222180   8.061224   4.630589   7.730999   6.260905
    41  H    8.204818   8.884637   5.889931   8.656001   7.207821
    42  C    6.168264   6.736185   4.108581   6.690628   5.634041
    43  H    6.410365   6.905489   4.733923   7.146588   6.336283
    44  H    5.126882   5.826331   3.050021   5.975496   5.190533
    45  C    6.581511   6.826123   4.522442   6.187172   4.735123
    46  O    6.443971   6.653193   4.198348   5.572800   3.761989
    47  N    7.505371   7.526715   5.717737   6.816616   5.371769
    48  H    7.985283   7.827816   6.256708   6.784620   5.161330
    49  H    7.868158   7.913274   6.240348   7.492117   6.260457
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.981549   0.000000
    33  H    0.978851   1.644763   0.000000
    34  Cu   1.984037   2.527739   2.747753   0.000000
    35  C    5.618365   5.787910   6.096668   5.116731   0.000000
    36  H    6.485451   6.549717   7.031756   5.916414   1.099298
    37  H    5.751941   6.070490   6.228080   4.943250   1.100139
    38  H    5.917714   6.121090   6.241274   5.697303   1.096104
    39  C    4.322838   4.357245   4.899795   4.009925   1.541154
    40  H    3.459123   3.660398   3.934584   3.320545   2.180344
    41  H    4.581434   4.418892   5.110577   4.662240   2.170246
    42  C    4.414867   4.350243   5.214938   3.613502   2.581027
    43  H    5.460264   5.307737   6.271982   4.646544   2.792959
    44  H    4.503796   4.632945   5.304560   3.254246   2.841725
    45  C    3.643390   3.325218   4.546408   3.116939   3.916044
    46  O    2.549534   2.307344   3.511366   2.029148   4.605638
    47  N    4.513912   3.941704   5.392203   4.286984   4.730066
    48  H    4.524270   3.804142   5.389626   4.506528   5.679267
    49  H    5.422131   4.867576   6.269820   5.157338   4.649523
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774554   0.000000
    38  H    1.768832   1.777350   0.000000
    39  C    2.195986   2.199615   2.182368   0.000000
    40  H    3.102204   2.543407   2.525206   1.102240   0.000000
    41  H    2.542996   3.096919   2.492339   1.100951   1.769637
    42  C    2.838424   2.864872   3.531518   1.562832   2.185783
    43  H    2.604375   3.164689   3.795004   2.191243   3.091302
    44  H    3.201893   2.685028   3.847006   2.194740   2.521535
    45  C    4.234453   4.266118   4.715741   2.539590   2.767227
    46  O    5.148417   4.797855   5.305046   3.192052   2.951461
    47  N    4.816861   5.258128   5.486868   3.399848   3.818925
    48  H    5.813896   6.199156   6.386638   4.278936   4.546002
    49  H    4.509109   5.271710   5.413467   3.523371   4.188626
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.184664   0.000000
    43  H    2.550772   1.098095   0.000000
    44  H    3.093319   1.101236   1.770385   0.000000
    45  C    2.754300   1.514694   2.164605   2.131328   0.000000
    46  O    3.519871   2.453242   3.328365   2.660020   1.292083
    47  N    3.222594   2.459778   2.588285   3.256166   1.343465
    48  H    4.040097   3.398668   3.592660   4.100228   2.056245
    49  H    3.215090   2.635267   2.346160   3.535327   2.060080
                   46         47         48         49
    46  O    0.000000
    47  N    2.278179   0.000000
    48  H    2.512807   1.016772   0.000000
    49  H    3.201431   1.014443   1.742809   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.451367   -0.066070    1.519938
      2          6           0        5.016241    0.782462    0.293702
      3          6           0        3.690417    0.342352   -0.250039
      4          6           0        2.474389    0.993650   -0.366241
      5          7           0        3.455596   -0.956647   -0.731435
      6          6           0        2.144380   -1.085848   -1.073918
      7          7           0        1.518311    0.087507   -0.864365
      8          6           0       -0.842408   -5.427897    1.323044
      9          6           0       -1.671893   -4.162348    1.709004
     10          6           0       -1.584334   -3.072983    0.675370
     11          6           0       -0.894353   -1.870061    0.672975
     12          7           0       -2.174373   -3.152792   -0.598990
     13          6           0       -1.874979   -2.028918   -1.315483
     14          7           0       -1.082144   -1.233052   -0.564323
     15          1           0        4.722645    0.001986    2.335804
     16          1           0        6.414877    0.298772    1.895879
     17          1           0        5.585970   -1.126894    1.261833
     18          1           0        4.941063    1.838965    0.581133
     19          1           0        5.782876    0.729365   -0.494867
     20          1           0        2.225868    2.002597   -0.072741
     21          1           0        4.154732   -1.690719   -0.792407
     22          1           0        1.698618   -1.988040   -1.460497
     23          1           0       -1.188170   -5.875975    0.376942
     24          1           0        0.228213   -5.189925    1.227292
     25          1           0       -0.950964   -6.184122    2.108707
     26          1           0       -1.305232   -3.761326    2.666759
     27          1           0       -2.727088   -4.441607    1.871543
     28          1           0       -0.293660   -1.444446    1.463403
     29          1           0       -2.748684   -3.921156   -0.933277
     30          1           0       -2.224719   -1.837069   -2.319946
     31          8           0       -0.084349    2.001510   -2.381523
     32          1           0       -0.919897    2.447329   -2.639481
     33          1           0        0.705493    2.326043   -2.860039
     34         29           0       -0.383363    0.501972   -1.117253
     35          6           0       -0.368927    3.507383    3.023788
     36          1           0       -1.134447    3.738502    3.778122
     37          1           0        0.137082    2.582015    3.336764
     38          1           0        0.366261    4.320107    3.044378
     39          6           0       -0.986003    3.371476    1.618120
     40          1           0       -0.198428    3.148257    0.879993
     41          1           0       -1.436921    4.331778    1.323869
     42          6           0       -2.077918    2.255481    1.549409
     43          1           0       -2.851501    2.449186    2.304300
     44          1           0       -1.627223    1.279354    1.787675
     45          6           0       -2.685159    2.167508    0.164557
     46          8           0       -2.058159    1.607467   -0.816618
     47          7           0       -3.879440    2.743115   -0.052852
     48          1           0       -4.327141    2.677226   -0.963374
     49          1           0       -4.382607    3.206761    0.696114
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2029536      0.1897168      0.1285014
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2147.3595181231 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12836 LenP2D=   50282.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.62D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.988829   -0.035327   -0.013859   -0.144143 Ang= -17.14 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1169.58557651     A.U. after   22 cycles
            NFock= 22  Conv=0.62D-08     -V/T= 2.0686
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12836 LenP2D=   50282.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001366180    0.000411077    0.000483350
      3        6          -0.000610765    0.000907105   -0.003681434
      4        6           0.001343200   -0.000587523    0.003838528
      5        7          -0.000926086   -0.000229355    0.003055305
      6        6           0.000327103    0.000001142   -0.002574705
      7        7           0.001655445   -0.000221924   -0.001805069
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001262700    0.000961320    0.000803266
     10        6          -0.000805456    0.003262293   -0.001178154
     11        6           0.000288134   -0.000680939    0.000892926
     12        7          -0.000585877   -0.002769453    0.001582223
     13        6          -0.000408708    0.002397362    0.002335719
     14        7           0.003294373   -0.001392001   -0.001892036
     15        1           0.000117311   -0.000197206   -0.000333473
     16        1           0.001143864   -0.000381793    0.000045367
     17        1          -0.000837314   -0.001059728    0.000084847
     18        1           0.000959027    0.001169142   -0.000017984
     19        1           0.000478124   -0.000324054    0.001592205
     20        1           0.000412802    0.001109291   -0.001210361
     21        1          -0.000068219   -0.000836213   -0.000045054
     22        1          -0.000380605   -0.000389391   -0.000105904
     23        1          -0.002144615   -0.000599046    0.002599240
     24        1           0.002420631   -0.002082860   -0.000115809
     25        1          -0.000033425    0.000375920   -0.000789477
     26        1           0.002272257    0.000570454   -0.002945537
     27        1          -0.002267421    0.002297284   -0.000563171
     28        1           0.001080714   -0.000043300   -0.001450579
     29        1          -0.000545239   -0.000317741    0.000585491
     30        1          -0.000962582    0.000060647    0.001504742
     31        8          -0.002268989   -0.000442145   -0.006511189
     32        1          -0.004404264    0.001900931    0.001990964
     33        1           0.003388240   -0.000377013    0.001291957
     34       29          -0.002435415   -0.007324616    0.003666435
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000394932    0.000884109   -0.001283548
     37        1          -0.000465140   -0.000922047   -0.000628248
     38        1           0.000353657    0.000265463   -0.000146075
     39        6          -0.000268276   -0.001386545   -0.002008406
     40        1          -0.000260897   -0.001169876    0.000585480
     41        1           0.000203437    0.001522524    0.000488238
     42        6          -0.000101643    0.001711136    0.002298290
     43        1          -0.000480638    0.000641473   -0.001293478
     44        1          -0.001063632   -0.002296867   -0.000344686
     45        6          -0.001419276   -0.000154363    0.003931082
     46        8           0.004191543    0.004515541   -0.003592593
     47        7           0.003080715    0.000907118   -0.000161144
     48        1          -0.001834498   -0.000694620   -0.000167177
     49        1           0.000423816   -0.000158949   -0.000770191
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007324616 RMS     0.001760863

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004015195 RMS     0.001112212
 Search for a local minimum.
 Step number   8 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -8.28D-04 DEPred=-1.14D-03 R= 7.28D-01
 TightC=F SS=  1.41D+00  RLast= 1.64D+00 DXNew= 4.0363D+00 4.9157D+00
 Trust test= 7.28D-01 RLast= 1.64D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00106   0.00230   0.00230   0.00230   0.00257
     Eigenvalues ---    0.00370   0.00625   0.00712   0.00825   0.00942
     Eigenvalues ---    0.01408   0.01469   0.01593   0.01720   0.01878
     Eigenvalues ---    0.01895   0.01927   0.01991   0.02092   0.02175
     Eigenvalues ---    0.02261   0.02287   0.02304   0.02427   0.02499
     Eigenvalues ---    0.02677   0.02880   0.03112   0.03444   0.03578
     Eigenvalues ---    0.03859   0.04067   0.04088   0.04490   0.04804
     Eigenvalues ---    0.04926   0.05262   0.05300   0.05332   0.05352
     Eigenvalues ---    0.05395   0.05455   0.05481   0.05574   0.05628
     Eigenvalues ---    0.08238   0.08549   0.09176   0.09351   0.09441
     Eigenvalues ---    0.10273   0.11881   0.12157   0.12639   0.12756
     Eigenvalues ---    0.12827   0.13393   0.15082   0.15740   0.15809
     Eigenvalues ---    0.15936   0.15979   0.15985   0.15994   0.15997
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16011
     Eigenvalues ---    0.16027   0.16051   0.16074   0.16478   0.18879
     Eigenvalues ---    0.21791   0.21881   0.22202   0.22447   0.22831
     Eigenvalues ---    0.22869   0.23515   0.23724   0.24251   0.24934
     Eigenvalues ---    0.25003   0.25729   0.27060   0.27363   0.27818
     Eigenvalues ---    0.28351   0.30322   0.31811   0.32083   0.33183
     Eigenvalues ---    0.33516   0.33659   0.33837   0.33859   0.33873
     Eigenvalues ---    0.33947   0.33953   0.33984   0.34012   0.34060
     Eigenvalues ---    0.34108   0.34169   0.34174   0.34189   0.34222
     Eigenvalues ---    0.34665   0.36192   0.36269   0.36398   0.36420
     Eigenvalues ---    0.39668   0.40210   0.42659   0.42969   0.44931
     Eigenvalues ---    0.45083   0.45149   0.45164   0.45327   0.45486
     Eigenvalues ---    0.50190   0.50708   0.51419   0.52212   0.53450
     Eigenvalues ---    0.53656   0.56284   0.700991000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.75627060D-03 EMin= 1.06174083D-03
 Quartic linear search produced a step of -0.27518.
 Iteration  1 RMS(Cart)=  0.04048957 RMS(Int)=  0.00161636
 Iteration  2 RMS(Cart)=  0.00151019 RMS(Int)=  0.00113033
 Iteration  3 RMS(Cart)=  0.00000144 RMS(Int)=  0.00113033
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00113033
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625   0.00158   0.00002   0.00000   0.00000  -7.67625
    Y1        6.25075  -0.00132  -0.00001   0.00000   0.00000   6.25075
    Z1        3.45363   0.00017   0.00000   0.00000   0.00000   3.45363
    X8        7.77063   0.00045  -0.00001   0.00000   0.00000   7.77063
    Y8        4.32168   0.00081   0.00001   0.00000   0.00000   4.32168
    Z8        4.84353   0.00013   0.00000   0.00000   0.00000   4.84353
   X35       -5.43846  -0.00067  -0.00001   0.00000   0.00000  -5.43846
   Y35       -6.71217  -0.00066   0.00000   0.00000   0.00000  -6.71217
   Z35        4.72044  -0.00227   0.00000   0.00000   0.00000   4.72044
    R1        2.93547  -0.00059  -0.00084  -0.00013  -0.00077   2.93469
    R2        2.07121  -0.00007  -0.00069   0.00118   0.00139   2.07260
    R3        2.07250  -0.00114  -0.00021  -0.00171  -0.00310   2.06940
    R4        2.07877  -0.00135  -0.00130  -0.00051  -0.00168   2.07709
    R5        2.83280   0.00183   0.00067   0.00349   0.00531   2.83811
    R6        2.07394  -0.00151  -0.00111  -0.00082  -0.00193   2.07201
    R7        2.08075  -0.00146  -0.00104  -0.00105  -0.00209   2.07866
    R8        2.61604   0.00063   0.00003   0.00063   0.00121   2.61724
    R9        2.65524  -0.00094  -0.00055  -0.00002  -0.00034   2.65490
   R10        2.66130   0.00033   0.00021   0.00013   0.00088   2.66218
   R11        2.04045  -0.00125  -0.00068  -0.00131  -0.00199   2.03846
   R12        2.57258   0.00148   0.00026   0.00191   0.00269   2.57527
   R13        1.91914  -0.00084  -0.00024  -0.00070  -0.00094   1.91820
   R14        2.54422  -0.00037   0.00016  -0.00047  -0.00020   2.54402
   R15        2.03714  -0.00045  -0.00062   0.00011  -0.00051   2.03663
   R16        3.70892   0.00006   0.00148  -0.00370  -0.00110   3.70782
   R17        2.95102  -0.00318  -0.00338  -0.00368  -0.00801   2.94301
   R18        2.08336  -0.00342  -0.00293  -0.00140  -0.00439   2.07897
   R19        2.08044  -0.00315  -0.00251  -0.00145  -0.00330   2.07715
   R20        2.07089  -0.00057  -0.00033  -0.00063  -0.00105   2.06984
   R21        2.84263  -0.00017  -0.00014   0.00046   0.00043   2.84306
   R22        2.08089  -0.00376  -0.00286  -0.00176  -0.00462   2.07627
   R23        2.08542  -0.00322  -0.00286  -0.00131  -0.00417   2.08126
   R24        2.62060  -0.00022  -0.00016   0.00047   0.00046   2.62106
   R25        2.65808  -0.00271  -0.00136  -0.00173  -0.00309   2.65499
   R26        2.65367   0.00049  -0.00060   0.00194   0.00146   2.65513
   R27        2.04122  -0.00177  -0.00116  -0.00115  -0.00231   2.03891
   R28        2.58146  -0.00095  -0.00014  -0.00079  -0.00096   2.58050
   R29        1.91969  -0.00068  -0.00034  -0.00039  -0.00073   1.91896
   R30        2.55374  -0.00270  -0.00110  -0.00163  -0.00274   2.55100
   R31        2.04236  -0.00165  -0.00105  -0.00113  -0.00218   2.04018
   R32        3.68585   0.00293   0.00331   0.00797   0.01141   3.69727
   R33        1.85486  -0.00367  -0.00185  -0.00130  -0.00315   1.85171
   R34        1.84976  -0.00330  -0.00009  -0.00359  -0.00366   1.84610
   R35        3.74929   0.00402   0.00431   0.03313   0.03744   3.78673
   R36        3.83453  -0.00384  -0.01490  -0.00468  -0.01959   3.81495
   R37        2.07737  -0.00155  -0.00064  -0.00184  -0.00276   2.07461
   R38        2.07896  -0.00119  -0.00076  -0.00115  -0.00199   2.07697
   R39        2.07134  -0.00034  -0.00038   0.00010   0.00039   2.07173
   R40        2.91236   0.00020   0.00027   0.00023  -0.00002   2.91234
   R41        2.08293  -0.00117  -0.00144  -0.00004  -0.00148   2.08145
   R42        2.08050  -0.00156  -0.00075  -0.00132  -0.00207   2.07843
   R43        2.95332   0.00022  -0.00317   0.00143  -0.00240   2.95093
   R44        2.07510  -0.00141  -0.00073  -0.00081  -0.00153   2.07356
   R45        2.08103  -0.00246  -0.00021  -0.00344  -0.00365   2.07738
   R46        2.86236   0.00071   0.00046   0.00159   0.00181   2.86416
   R47        2.44168   0.00197   0.00003  -0.00028   0.00035   2.44203
   R48        2.53878   0.00076  -0.00042   0.00175   0.00132   2.54010
   R49        1.92142  -0.00060  -0.00019  -0.00072  -0.00091   1.92051
   R50        1.91702  -0.00040  -0.00006  -0.00037  -0.00043   1.91659
    A1        1.94706  -0.00068  -0.00059  -0.00227  -0.00343   1.94363
    A2        1.91237   0.00070  -0.00018   0.00380   0.00419   1.91656
    A3        1.95609   0.00004  -0.00064  -0.00036  -0.00115   1.95495
    A4        1.88420  -0.00001   0.00045  -0.00025   0.00039   1.88458
    A5        1.89219   0.00016  -0.00003  -0.00059  -0.00131   1.89088
    A6        1.86893  -0.00019   0.00110  -0.00028   0.00151   1.87044
    A7        1.95380   0.00084   0.00126   0.00408   0.00821   1.96200
    A8        1.91590  -0.00061  -0.00064  -0.00329  -0.00447   1.91143
    A9        1.92194  -0.00054  -0.00118  -0.00129  -0.00373   1.91821
   A10        1.89341  -0.00023   0.00038  -0.00166  -0.00203   1.89137
   A11        1.91970   0.00023  -0.00038   0.00226   0.00111   1.92081
   A12        1.85634   0.00028   0.00054  -0.00037   0.00049   1.85683
   A13        2.30396   0.00021   0.00026  -0.00093  -0.00067   2.30329
   A14        2.14540   0.00075   0.00012   0.00326   0.00389   2.14930
   A15        1.83319  -0.00098  -0.00071  -0.00234  -0.00349   1.82970
   A16        1.90003   0.00119   0.00096   0.00261   0.00403   1.90406
   A17        2.23824  -0.00058  -0.00025   0.00068   0.00013   2.23837
   A18        2.14257  -0.00060  -0.00028  -0.00207  -0.00268   2.13989
   A19        1.91230   0.00061   0.00064   0.00139   0.00227   1.91456
   A20        2.18189  -0.00032  -0.00040  -0.00067  -0.00120   2.18069
   A21        2.18875  -0.00028  -0.00018  -0.00058  -0.00088   2.18786
   A22        1.90289   0.00004  -0.00002  -0.00008   0.00002   1.90291
   A23        2.17478   0.00028   0.00006   0.00057   0.00056   2.17533
   A24        2.20546  -0.00030  -0.00010  -0.00035  -0.00052   2.20494
   A25        1.87561  -0.00083  -0.00076  -0.00127  -0.00232   1.87329
   A26        2.17425   0.00003  -0.00280  -0.00476  -0.00733   2.16692
   A27        2.23261   0.00078   0.00179   0.00638   0.00910   2.24170
   A28        1.95507  -0.00024  -0.00094  -0.00080  -0.00139   1.95368
   A29        1.94214  -0.00051  -0.00097  -0.00071  -0.00174   1.94041
   A30        1.90650   0.00110   0.00190   0.00175   0.00400   1.91049
   A31        1.89463   0.00006   0.00016  -0.00176  -0.00200   1.89263
   A32        1.87939  -0.00038  -0.00025   0.00024   0.00010   1.87949
   A33        1.88373  -0.00003   0.00014   0.00139   0.00114   1.88487
   A34        1.96724   0.00136  -0.00019   0.00348   0.00392   1.97116
   A35        1.91053  -0.00045  -0.00053  -0.00058  -0.00097   1.90956
   A36        1.91688  -0.00082  -0.00096  -0.00270  -0.00420   1.91268
   A37        1.89076  -0.00045   0.00160  -0.00128   0.00015   1.89091
   A38        1.91784  -0.00002   0.00021   0.00085   0.00090   1.91874
   A39        1.85713   0.00031  -0.00009   0.00006   0.00004   1.85717
   A40        2.28940   0.00177   0.00126   0.00213   0.00363   2.29303
   A41        2.16161  -0.00102  -0.00087  -0.00074  -0.00181   2.15980
   A42        1.83006  -0.00072  -0.00032  -0.00087  -0.00125   1.82881
   A43        1.90548   0.00064   0.00048   0.00112   0.00160   1.90708
   A44        2.23600   0.00006   0.00051   0.00050   0.00101   2.23701
   A45        2.14169  -0.00070  -0.00100  -0.00162  -0.00262   2.13908
   A46        1.91407   0.00036   0.00006   0.00025   0.00037   1.91444
   A47        2.18732  -0.00055  -0.00097  -0.00030  -0.00130   2.18602
   A48        2.18168   0.00021   0.00088   0.00011   0.00096   2.18264
   A49        1.89818   0.00126   0.00043   0.00206   0.00255   1.90073
   A50        2.16831   0.00004   0.00080  -0.00002   0.00076   2.16906
   A51        2.21669  -0.00131  -0.00124  -0.00203  -0.00330   2.21339
   A52        1.87660  -0.00150  -0.00056  -0.00249  -0.00309   1.87351
   A53        2.22105  -0.00069  -0.00552  -0.00630  -0.01159   2.20946
   A54        2.18522   0.00221   0.00616   0.00899   0.01496   2.20018
   A55        1.99086  -0.00071  -0.00218  -0.00392  -0.00584   1.98503
   A56        1.96325   0.00288   0.02186  -0.01128   0.01087   1.97412
   A57        2.32362  -0.00206  -0.01821   0.01036  -0.00755   2.31607
   A58        1.69386  -0.00014   0.00199   0.00358   0.00839   1.70225
   A59        1.66663  -0.00087  -0.00049  -0.01237  -0.01576   1.65087
   A60        2.68074   0.00194  -0.03606   0.04669   0.01308   2.69383
   A61        2.70679   0.00131  -0.01205   0.00984  -0.00192   2.70487
   A62        1.71826  -0.00153   0.00784  -0.02359  -0.01815   1.70011
   A63        1.37661   0.00136   0.01462   0.00848   0.02263   1.39924
   A64        1.87751   0.00030   0.00055   0.00110   0.00190   1.87940
   A65        1.87371   0.00025  -0.00027   0.00121   0.00070   1.87440
   A66        1.94506  -0.00038   0.00044  -0.00121  -0.00044   1.94462
   A67        1.88581  -0.00006  -0.00068  -0.00044  -0.00151   1.88430
   A68        1.94923   0.00013  -0.00082   0.00094   0.00035   1.94958
   A69        1.92952  -0.00022   0.00076  -0.00151  -0.00095   1.92857
   A70        1.92043  -0.00024  -0.00057  -0.00327  -0.00329   1.91715
   A71        1.90800   0.00038   0.00116   0.00136   0.00291   1.91091
   A72        1.96365  -0.00064  -0.00224  -0.00109  -0.00476   1.95889
   A73        1.86535  -0.00033   0.00094  -0.00217  -0.00142   1.86393
   A74        1.90198   0.00046   0.00008   0.00220   0.00264   1.90463
   A75        1.90176   0.00038   0.00078   0.00297   0.00411   1.90587
   A76        1.91348   0.00035   0.00201  -0.00090   0.00073   1.91421
   A77        1.91506  -0.00014  -0.00350   0.00314  -0.00065   1.91441
   A78        1.94096  -0.00083   0.00690  -0.00303   0.00510   1.94606
   A79        1.87123  -0.00007  -0.00148   0.00036  -0.00095   1.87028
   A80        1.93515   0.00008  -0.00210  -0.00062  -0.00308   1.93207
   A81        1.88642   0.00064  -0.00235   0.00129  -0.00141   1.88501
   A82        2.12341   0.00122  -0.00289   0.00541   0.00331   2.12672
   A83        2.07083   0.00165   0.00106   0.00071   0.00152   2.07235
   A84        2.08771  -0.00287   0.00202  -0.00627  -0.00501   2.08270
   A85        2.10432   0.00011   0.00015   0.00186   0.00201   2.10633
   A86        2.11445   0.00075   0.00033   0.00124   0.00157   2.11602
   A87        2.06278  -0.00078  -0.00010  -0.00261  -0.00271   2.06006
   A88        2.75262   0.00046   0.01710   0.00598   0.02733   2.77994
   A89        2.49230  -0.00171   0.08175  -0.05576   0.02517   2.51747
    D1       -1.03943   0.00035  -0.00129   0.00695   0.00605  -1.03338
    D2        1.06430   0.00020  -0.00043   0.00530   0.00580   1.07010
    D3        3.10239  -0.00014  -0.00084   0.00214   0.00159   3.10399
    D4       -3.12491   0.00033  -0.00136   0.00622   0.00500  -3.11991
    D5       -1.02119   0.00018  -0.00050   0.00456   0.00475  -1.01644
    D6        1.01691  -0.00016  -0.00091   0.00140   0.00054   1.01745
    D7        1.08615   0.00009  -0.00222   0.00429   0.00108   1.08723
    D8       -3.09331  -0.00006  -0.00135   0.00263   0.00083  -3.09248
    D9       -1.05522  -0.00040  -0.00176  -0.00052  -0.00338  -1.05860
   D10        2.05235  -0.00101  -0.03136  -0.00649  -0.03708   2.01527
   D11       -1.04490  -0.00022  -0.02289  -0.00586  -0.02850  -1.07339
   D12       -0.06441  -0.00063  -0.03161  -0.00385  -0.03532  -0.09973
   D13        3.12153   0.00017  -0.02314  -0.00322  -0.02674   3.09479
   D14       -2.08819  -0.00096  -0.03227  -0.00370  -0.03536  -2.12355
   D15        1.09774  -0.00016  -0.02380  -0.00308  -0.02678   1.07097
   D16       -3.06839   0.00038  -0.00170  -0.00336  -0.00635  -3.07474
   D17        0.00034   0.00052   0.00673   0.01546   0.02206   0.02240
   D18        0.03467  -0.00028  -0.00904  -0.00381  -0.01365   0.02102
   D19        3.10339  -0.00014  -0.00061   0.01502   0.01477   3.11816
   D20        3.07105   0.00027  -0.00084   0.00891   0.00900   3.08004
   D21       -0.04735  -0.00032  -0.00517   0.00296  -0.00181  -0.04916
   D22       -0.03643   0.00087   0.00565   0.00940   0.01558  -0.02085
   D23        3.12836   0.00028   0.00132   0.00345   0.00478   3.13313
   D24       -0.02112  -0.00038   0.00935  -0.00307   0.00709  -0.01404
   D25        3.08251  -0.00096  -0.01297   0.00631  -0.00519   3.07731
   D26       -3.09467  -0.00051   0.00148  -0.02077  -0.01952  -3.11419
   D27        0.00896  -0.00109  -0.02084  -0.01139  -0.03180  -0.02284
   D28        0.02447  -0.00111   0.00005  -0.01163  -0.01164   0.01283
   D29       -3.12859  -0.00016  -0.00297   0.00071  -0.00284  -3.13143
   D30       -3.14043  -0.00052   0.00440  -0.00564  -0.00078  -3.14122
   D31       -0.01031   0.00043   0.00138   0.00670   0.00802  -0.00229
   D32       -0.00218   0.00092  -0.00568   0.00897   0.00283   0.00065
   D33       -3.10415   0.00155   0.01805  -0.00049   0.01629  -3.08786
   D34       -3.13205  -0.00006  -0.00260  -0.00365  -0.00617  -3.13822
   D35        0.04916   0.00058   0.02113  -0.01311   0.00729   0.05646
   D36       -2.48179   0.00151  -0.04557   0.04430  -0.00098  -2.48278
   D37        1.03627   0.00057  -0.03257   0.03800   0.00547   1.04175
   D38       -0.28978   0.00003  -0.06882   0.06288  -0.00873  -0.29851
   D39        0.61389   0.00076  -0.07284   0.05540  -0.01632   0.59757
   D40       -2.15123  -0.00018  -0.05984   0.04910  -0.00986  -2.16109
   D41        2.80591  -0.00071  -0.09609   0.07398  -0.02407   2.78184
   D42       -1.05491   0.00003  -0.00004  -0.00577  -0.00535  -1.06027
   D43        3.12275   0.00002  -0.00157  -0.00604  -0.00745   3.11530
   D44        1.08978   0.00036  -0.00061  -0.00422  -0.00454   1.08524
   D45        1.06956  -0.00043  -0.00118  -0.00912  -0.01015   1.05941
   D46       -1.03596  -0.00045  -0.00271  -0.00938  -0.01224  -1.04821
   D47       -3.06893  -0.00010  -0.00175  -0.00757  -0.00933  -3.07826
   D48       -3.13558  -0.00007  -0.00040  -0.00672  -0.00725   3.14036
   D49        1.04208  -0.00009  -0.00192  -0.00698  -0.00934   1.03273
   D50       -0.99089   0.00026  -0.00096  -0.00517  -0.00643  -0.99732
   D51       -1.83908  -0.00018   0.05246  -0.03153   0.02025  -1.81883
   D52        1.22150   0.00034   0.05400  -0.02162   0.03198   1.25348
   D53        0.27772  -0.00018   0.05277  -0.03091   0.02165   0.29937
   D54       -2.94488   0.00034   0.05432  -0.02100   0.03338  -2.91150
   D55        2.29994  -0.00007   0.05368  -0.03110   0.02227   2.32221
   D56       -0.92266   0.00045   0.05523  -0.02119   0.03400  -0.88866
   D57        3.08755  -0.00095  -0.00194   0.00481   0.00364   3.09118
   D58       -0.05173   0.00030  -0.00137   0.00839   0.00700  -0.04473
   D59        0.01554  -0.00136  -0.00324  -0.00368  -0.00638   0.00916
   D60       -3.12373  -0.00011  -0.00266  -0.00010  -0.00302  -3.12675
   D61       -3.10397   0.00104   0.00375  -0.00457  -0.00133  -3.10530
   D62        0.05343   0.00003   0.00506  -0.00821  -0.00336   0.05007
   D63       -0.02544   0.00156   0.00502   0.00328   0.00798  -0.01746
   D64        3.13196   0.00055   0.00633  -0.00036   0.00595   3.13791
   D65       -0.00034   0.00070   0.00035   0.00283   0.00261   0.00227
   D66        3.11530   0.00157   0.00976   0.01174   0.02029   3.13558
   D67        3.13908  -0.00046  -0.00018  -0.00051  -0.00052   3.13856
   D68       -0.02846   0.00041   0.00922   0.00840   0.01715  -0.01131
   D69        0.02616  -0.00114  -0.00498  -0.00157  -0.00659   0.01958
   D70       -3.12111  -0.00082  -0.00026  -0.00040  -0.00029  -3.12139
   D71       -3.13117  -0.00014  -0.00632   0.00205  -0.00459  -3.13576
   D72        0.00474   0.00018  -0.00159   0.00322   0.00171   0.00646
   D73       -0.01578   0.00029   0.00283  -0.00074   0.00246  -0.01331
   D74       -3.13209  -0.00051  -0.00639  -0.00913  -0.01459   3.13650
   D75        3.13169  -0.00005  -0.00204  -0.00196  -0.00406   3.12764
   D76        0.01538  -0.00084  -0.01127  -0.01035  -0.02111  -0.00573
   D77        1.02030  -0.00077   0.06884  -0.05694   0.01378   1.03408
   D78        3.10916  -0.00171   0.05727  -0.06824  -0.01047   3.09870
   D79       -1.74702  -0.00198   0.10582  -0.10047   0.00455  -1.74247
   D80       -2.15158   0.00019   0.07986  -0.04676   0.03429  -2.11729
   D81       -0.06272  -0.00076   0.06829  -0.05807   0.01005  -0.05267
   D82        1.36428  -0.00102   0.11684  -0.09029   0.02506   1.38935
   D83       -3.07982   0.00088   0.08012   0.01794   0.09742  -2.98239
   D84        1.10929   0.00170   0.09097   0.02628   0.11687   1.22616
   D85       -0.39351   0.00285   0.04186   0.06784   0.11068  -0.28284
   D86        0.18331  -0.00034   0.05113   0.07227   0.12280   0.30611
   D87       -1.91078   0.00048   0.06198   0.08061   0.14225  -1.76852
   D88        2.86961   0.00163   0.01288   0.12217   0.13606   3.00567
   D89       -0.39188   0.00185   0.04384  -0.00824   0.02744  -0.36444
   D90        2.76994   0.00048   0.08286  -0.05541   0.02832   2.79827
   D91        1.49559   0.00055   0.04424  -0.00248   0.03683   1.53241
   D92       -1.62578  -0.00081   0.08326  -0.04965   0.03771  -1.58807
   D93       -2.07703   0.00190   0.03396   0.00639   0.03528  -2.04175
   D94        1.08479   0.00053   0.07298  -0.04078   0.03616   1.12096
   D95        3.13358  -0.00027  -0.00075  -0.00983  -0.01074   3.12284
   D96        1.09010   0.00004  -0.00225  -0.00610  -0.00883   1.08127
   D97       -1.02523  -0.00028  -0.00256  -0.01009  -0.01292  -1.03815
   D98       -1.04915  -0.00006  -0.00031  -0.00861  -0.00838  -1.05753
   D99       -3.09262   0.00025  -0.00181  -0.00488  -0.00647  -3.09909
   D100       1.07523  -0.00007  -0.00212  -0.00887  -0.01056   1.06467
   D101       1.05122  -0.00020  -0.00120  -0.00957  -0.01070   1.04052
   D102      -0.99226   0.00011  -0.00269  -0.00584  -0.00879  -1.00105
   D103      -3.10758  -0.00021  -0.00301  -0.00982  -0.01288  -3.12047
   D104       0.97381   0.00052   0.01655   0.02726   0.04364   1.01745
   D105      -1.07690   0.00048   0.01922   0.02551   0.04475  -1.03216
   D106       3.12012   0.00030   0.02011   0.02379   0.04370  -3.11936
   D107       3.10864   0.00012   0.01440   0.02392   0.03815  -3.13640
   D108       1.05792   0.00008   0.01706   0.02217   0.03926   1.09719
   D109      -1.02823  -0.00010   0.01796   0.02045   0.03821  -0.99002
   D110      -1.14508   0.00019   0.01600   0.02419   0.04022  -1.10486
   D111       3.08739   0.00015   0.01867   0.02244   0.04133   3.12872
   D112       1.00123  -0.00003   0.01957   0.02072   0.04028   1.04152
   D113       1.33414  -0.00032  -0.09025   0.03896  -0.05383   1.28031
   D114      -1.75370  -0.00024  -0.09508   0.04243  -0.04990  -1.80361
   D115      -2.81523  -0.00040  -0.08427   0.03526  -0.05151  -2.86673
   D116       0.38012  -0.00031  -0.08910   0.03873  -0.04758   0.33254
   D117      -0.76900  -0.00006  -0.08858   0.03611  -0.05522  -0.82422
   D118       2.42635   0.00003  -0.09341   0.03958  -0.05129   2.37505
   D119      -3.10846  -0.00150  -0.00092  -0.02526  -0.02876  -3.13722
   D120      -0.02940   0.00000   0.00934  -0.01611  -0.00935  -0.03875
   D121       0.08576  -0.00154  -0.00554  -0.02223  -0.02519   0.06057
   D122      -3.11837  -0.00005   0.00471  -0.01308  -0.00578  -3.12415
         Item               Value     Threshold  Converged?
 Maximum Force            0.004015     0.000450     NO 
 RMS     Force            0.001112     0.000300     NO 
 Maximum Displacement     0.232919     0.001800     NO 
 RMS     Displacement     0.040204     0.001200     NO 
 Predicted change in Energy=-1.190108D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062099    3.307755    1.827580
      2          6           0       -4.192383    2.636162    0.433410
      3          6           0       -2.900278    2.028862   -0.032686
      4          6           0       -2.530869    0.718143   -0.285143
      5          7           0       -1.733434    2.780005   -0.251863
      6          6           0       -0.709072    1.948344   -0.592709
      7          7           0       -1.163296    0.681372   -0.621320
      8          6           0        4.112039    2.286934    2.563085
      9          6           0        3.752791    0.774615    2.659223
     10          6           0        3.034173    0.263974    1.440082
     11          6           0        1.698876   -0.042863    1.224192
     12          7           0        3.652606    0.070239    0.193521
     13          6           0        2.728554   -0.355518   -0.717280
     14          7           0        1.521548   -0.423594   -0.116601
     15          1           0       -3.741036    2.587287    2.589653
     16          1           0       -5.030724    3.715784    2.134956
     17          1           0       -3.346915    4.142342    1.817562
     18          1           0       -4.950059    1.844821    0.477381
     19          1           0       -4.551929    3.369493   -0.303412
     20          1           0       -3.135187   -0.172247   -0.210238
     21          1           0       -1.664925    3.788404   -0.158059
     22          1           0        0.297169    2.270880   -0.804759
     23          1           0        4.777937    2.497981    1.713173
     24          1           0        3.208364    2.903850    2.458301
     25          1           0        4.629921    2.597827    3.476787
     26          1           0        3.110530    0.606833    3.534737
     27          1           0        4.669084    0.187465    2.828459
     28          1           0        0.884016   -0.007892    1.930522
     29          1           0        4.639390    0.212248    0.000465
     30          1           0        2.953584   -0.593324   -1.746058
     31          8           0       -1.314721   -1.549443   -2.490740
     32          1           0       -1.122389   -2.461222   -2.793779
     33          1           0       -1.953449   -1.073613   -3.056400
     34         29           0       -0.156679   -0.967957   -0.962269
     35          6           0       -2.877911   -3.551928    2.497947
     36          1           0       -2.658925   -4.389546    3.172992
     37          1           0       -2.565944   -2.626486    3.002154
     38          1           0       -3.965418   -3.514181    2.364539
     39          6           0       -2.173109   -3.725659    1.138465
     40          1           0       -2.425386   -2.882576    0.476068
     41          1           0       -2.543099   -4.637521    0.647245
     42          6           0       -0.620963   -3.814829    1.284652
     43          1           0       -0.359212   -4.655788    1.939101
     44          1           0       -0.240939   -2.900995    1.763145
     45          6           0        0.056917   -3.954189   -0.063774
     46          8           0        0.148604   -2.962096   -0.886754
     47          7           0        0.515316   -5.162048   -0.434894
     48          1           0        0.977928   -5.288303   -1.330937
     49          1           0        0.444391   -5.963875    0.182094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552973   0.000000
     3  C    2.538894   1.501863   0.000000
     4  C    3.676188   2.637375   1.384985   0.000000
     5  N    3.166274   2.556702   1.404913   2.210947   0.000000
     6  C    4.352998   3.695872   2.263072   2.219670   1.362774
     7  N    4.614983   3.756199   2.275814   1.408767   2.205860
     8  C    8.270403   8.580263   7.481792   7.396062   6.506658
     9  C    8.257175   8.458451   7.285797   6.939515   6.526460
    10  C    7.731225   7.672274   6.364086   5.844003   5.650059
    11  C    6.691752   6.519927   5.198461   4.554993   4.682742
    12  N    8.524572   8.257443   6.843074   6.235724   6.045711
    13  C    8.124583   7.627162   6.151235   5.385259   5.473340
    14  N    6.991418   6.504893   5.057088   4.213556   4.569054
    15  H    1.096773   2.203517   2.809870   3.636297   3.484511
    16  H    1.095081   2.182581   3.476086   4.592604   4.176687
    17  H    1.099147   2.213430   2.844239   4.100297   2.956654
    18  H    2.179837   1.096461   2.120293   2.775487   3.428272
    19  H    2.187435   1.099979   2.144419   3.333868   2.879942
    20  H    4.137909   3.069056   2.220719   1.078705   3.268400
    21  H    3.149640   2.839990   2.153555   3.192571   1.015066
    22  H    5.196878   4.671464   3.298233   3.267843   2.165237
    23  H    8.877785   9.062204   7.888161   7.783298   6.807264
    24  H    7.308938   7.677428   6.654782   6.726262   5.637525
    25  H    8.875534   9.332560   8.327305   8.304351   7.377554
    26  H    7.852132   8.189564   7.132916   6.813902   6.521120
    27  H    9.325852   9.500420   8.298923   7.862281   7.563192
    28  H    5.955516   5.916265   4.724768   4.134941   4.402979
    29  H    9.414692   9.168589   7.755500   7.193755   6.875313
    30  H    8.786873   8.139073   6.639218   5.825242   5.964906
    31  O    7.056086   5.860962   4.621720   3.389044   4.892035
    32  H    7.954870   6.769264   5.562858   4.287824   5.857062
    33  H    6.891738   5.563634   4.434488   3.350174   4.771185
    34  Cu   6.427852   5.587889   4.168020   2.989684   4.127718
    35  C    6.993351   6.654518   6.127792   5.108771   6.997476
    36  H    7.938985   7.695283   7.178481   6.169569   7.999290
    37  H    6.231639   6.077764   5.567253   4.689786   6.364892
    38  H    6.843719   6.450387   6.132418   5.195317   7.172454
    39  C    7.315196   6.711732   5.917338   4.679960   6.667083
    40  H    6.544129   5.794874   4.960502   3.681813   5.750957
    41  H    8.174838   7.461389   6.710481   5.436234   7.515561
    42  C    7.928896   7.422596   6.409320   5.163316   6.862238
    43  H    8.783042   8.374535   7.418188   6.208260   7.872727
    44  H    7.290678   6.931249   5.882226   4.747359   6.209795
    45  C    8.560336   7.857256   6.674045   5.345683   6.970661
    46  O    8.025501   7.206073   5.910565   4.591913   6.075926
    47  N    9.889847   9.150325   7.971025   6.624070   8.256305
    48  H   10.453244   9.625081   8.382532   7.034396   8.579830
    49  H   10.439311   9.773611   8.666995   7.329383   9.021457
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346238   0.000000
     8  C    5.772070   6.367686   0.000000
     9  C    5.644548   5.910886   1.557373   0.000000
    10  C    4.580527   4.694928   2.552509   1.504484   0.000000
    11  C    3.614449   3.481732   3.611641   2.635556   1.387003
    12  N    4.813488   4.922434   3.277141   2.566295   1.404958
    13  C    4.140117   4.028752   4.433664   3.705001   2.265255
    14  N    3.290659   2.946876   4.608506   3.757572   2.276850
    15  H    4.441675   4.537357   7.858861   7.710257   7.254154
    16  H    5.407465   5.635754   9.263640   9.277687   8.800024
    17  H    4.193000   4.763891   7.722327   7.902898   7.476799
    18  H    4.375132   4.111002   9.309525   9.035783   8.195965
    19  H    4.107421   4.337038   9.189835   9.191244   8.380511
    20  H    3.244877   2.187695   8.140097   7.521609   6.401161
    21  H    2.118583   3.181178   6.559904   6.809673   6.087461
    22  H    1.077737   2.166367   5.088798   5.116572   4.069174
    23  H    5.977161   6.636880   1.100142   2.217189   2.847117
    24  H    5.056477   5.790931   1.099178   2.206901   2.834795
    25  H    6.744440   7.350418   1.095311   2.182171   3.484458
    26  H    5.781420   5.961876   2.184002   1.098715   2.123903
    27  H    6.612839   6.794231   2.188263   1.101353   2.146247
    28  H    3.568120   3.343422   4.010797   3.061567   2.222076
    29  H    5.654373   5.854729   3.339079   2.858550   2.156824
    30  H    4.604926   4.454053   5.310991   4.681506   3.300446
    31  O    4.025400   2.914480   8.349171   7.589667   6.136181
    32  H    4.945686   3.820621   8.867932   7.998328   6.529110
    33  H    4.092734   3.103857   8.925359   8.285256   6.847179
    34  Cu   2.991074   1.962093   6.422180   5.606757   4.179771
    35  C    6.671507   5.530874   9.108016   7.919040   7.115682
    36  H    7.625698   6.507528   9.528553   8.248795   7.554442
    37  H    6.107379   5.102834   8.302406   7.184115   6.492776
    38  H    7.013436   5.862586   9.946742   8.834668   8.007706
    39  C    6.110211   4.851648   8.813847   7.594831   6.566881
    40  H    5.236965   3.936859   8.591705   7.504071   6.374707
    41  H    6.948004   5.639480   9.793333   8.542687   7.467209
    42  C    6.061881   4.913519   7.827337   6.487077   5.479125
    43  H    7.081456   5.973908   8.281475   6.849556   5.997345
    44  H    5.411587   4.401109   6.819305   5.501176   4.565934
    45  C    5.975484   4.825785   7.892783   6.590583   5.377596
    46  O    4.993444   3.881545   7.427148   6.287060   4.914082
    47  N    7.216765   6.082602   8.798388   7.436314   6.269121
    48  H    7.467262   6.381646   9.075807   7.770470   6.537160
    49  H    8.033306   6.883999   9.337913   7.904994   6.861166
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211817   0.000000
    13  C    2.219753   1.365539   0.000000
    14  N    1.405036   2.209401   1.349930   0.000000
    15  H    6.194740   8.169634   7.839100   6.639579   0.000000
    16  H    7.761729   9.615581   9.215050   8.070702   1.773006
    17  H    6.582403   8.259105   7.972922   6.949150   1.780351
    18  H    6.951936   8.788377   8.076497   6.883330   2.544540
    19  H    7.283564   8.856997   8.188554   7.163067   3.104709
    20  H    5.044055   6.804113   5.888475   4.664454   3.977621
    21  H    5.282459   6.498037   6.065267   5.281691   3.647305
    22  H    3.381542   4.135014   3.580119   3.038562   5.284813
    23  H    4.021891   3.077279   4.271946   4.742124   8.564408
    24  H    3.533369   3.654577   4.575807   4.532919   6.957846
    25  H    4.542956   4.257192   5.470616   5.630577   8.417840
    26  H    2.784510   3.427172   4.376263   4.113261   7.194396
    27  H    3.383617   2.826636   4.078327   4.353591   8.749073
    28  H    1.078945   3.269307   3.245616   2.184026   5.344203
    29  H    3.195186   1.015471   2.118681   3.184170   9.087147
    30  H    3.271038   2.165852   1.079618   2.175929   8.586770
    31  O    5.015203   5.873922   4.573695   3.866328   6.986410
    32  H    5.472849   6.175178   4.855471   4.278973   7.831098
    33  H    5.720611   6.580139   5.282830   4.597885   6.962440
    34  Cu   3.013220   4.113922   2.959675   1.956510   6.172805
    35  C    5.906180   7.815249   7.210213   5.998131   6.200271
    36  H    6.456152   8.282654   7.773836   6.635251   7.084310
    37  H    5.293859   7.336969   6.857346   5.593475   5.360450
    38  H    6.740524   8.694578   8.017732   6.768647   6.109741
    39  C    5.344399   7.017173   6.231207   5.111684   6.664655
    40  H    5.062923   6.763204   5.862866   4.687871   6.009790
    41  H    6.279976   7.794589   6.927323   5.904405   7.576665
    42  C    4.428660   5.877730   5.214770   4.249039   7.240509
    43  H    5.101558   6.440269   5.923089   5.067014   8.020105
    44  H    3.496036   5.143115   4.631398   3.574537   6.561633
    45  C    4.433211   5.402888   4.529365   3.822700   8.015986
    46  O    3.921907   4.758159   3.671391   2.986989   7.616452
    47  N    5.509939   6.133051   5.299141   4.854560   9.344335
    48  H    5.879037   6.179954   5.270069   5.043364   9.983214
    49  H    6.141505   6.833982   6.122087   5.651920   9.820209
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765759   0.000000
    18  H    2.500912   3.105601   0.000000
    19  H    2.508944   2.558883   1.758627   0.000000
    20  H    4.920344   4.772052   2.799133   3.815725   0.000000
    21  H    4.073303   2.618672   3.869549   2.920857   4.225062
    22  H    6.254288   4.863978   5.418378   4.997204   4.254809
    23  H    9.892966   8.290237   9.827905   9.585016   8.570132
    24  H    8.285310   6.701946   8.462001   8.250213   7.538178
    25  H    9.817251   8.292675  10.066751   9.959505   9.031300
    26  H    8.826380   7.559571   8.709371   9.004274   7.323988
    27  H   10.344866   8.995510  10.040035  10.245047   8.382704
    28  H    6.992261   5.927729   6.291312   6.778398   4.556738
    29  H   10.504377   9.084522   9.739111   9.723213   7.786931
    30  H    9.868124   8.649983   8.564801   8.609174   6.293583
    31  O    7.932740   7.422108   5.791930   6.281708   3.226679
    32  H    8.816060   8.355838   6.625221   7.208392   3.995678
    33  H    7.704422   7.273475   5.475814   5.837142   3.210857
    34  Cu   7.435492   6.634773   5.741150   6.210136   3.173360
    35  C    7.588545   7.738519   6.123838   7.652191   4.338514
    36  H    8.508780   8.666235   7.168190   8.710427   5.427586
    37  H    6.859414   6.915938   5.661367   7.129002   4.082498
    38  H    7.311634   7.700914   5.766263   7.405871   4.299685
    39  C    8.033308   7.984011   6.259292   7.620957   3.920629
    40  H    7.285469   7.210984   5.359316   6.649672   2.884565
    41  H    8.841904   8.893917   6.916869   8.309719   4.585250
    42  C    8.768075   8.428011   7.171081   8.341997   4.671662
    43  H    9.588775   9.292375   8.091380   9.328069   5.694545
    44  H    8.176922   7.697963   6.808213   7.885068   4.440380
    45  C    9.462928   8.982166   7.680572   8.656513   4.951169
    46  O    8.974979   8.366899   7.138885   7.907231   4.361675
    47  N   10.778617  10.322889   8.933016   9.923782   6.186659
    48  H   11.366173  10.842249   9.449471  10.324367   6.659408
    49  H   11.290986  10.917160   9.495422  10.597674   6.819843
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563379   0.000000
    23  H    6.832069   5.144787   0.000000
    24  H    5.601492   4.418514   1.784238   0.000000
    25  H    7.365776   6.100104   1.772629   1.775328   0.000000
    26  H    6.823790   5.432797   3.110431   2.538616   2.505187
    27  H    7.874371   6.054298   2.567917   3.106359   2.496338
    28  H    5.027040   3.608179   4.635651   3.762896   4.817936
    29  H    7.249718   4.872498   2.859569   3.915803   4.216146
    30  H    6.561395   4.018240   4.985049   5.474649   6.345996
    31  O    5.835808   4.476113   8.436527   8.048796   9.388822
    32  H    6.804351   5.325799   8.928614   8.667397   9.899648
    33  H    5.667701   4.617446   8.989809   8.536771   9.975107
    34  Cu   5.054159   3.274272   6.597056   6.165607   7.438520
    35  C    7.899758   7.409056   9.789243   8.872507   9.754238
    36  H    8.886101   8.301944  10.240899   9.387731  10.101631
    37  H    7.207606   6.831852   9.047332   8.013927   8.905010
    38  H    8.061236   7.853728  10.630928   9.626166  10.605357
    39  C    7.642013   6.770294   9.347782   8.640174   9.577862
    40  H    6.744063   5.967490   9.075719   8.315715   9.424250
    41  H    8.509754   7.609300  10.278577   9.655647  10.573967
    42  C    7.808996   6.499574   8.317651   7.821882   8.573178
    43  H    8.798144   7.479194   8.810094   8.375279   8.937049
    44  H    7.103999   5.799309   7.371604   6.788015   7.543135
    45  C    7.932300   6.273617   8.189998   7.957712   8.739385
    46  O    7.027740   5.235727   7.615955   7.413558   8.368717
    47  N    9.216326   7.445321   9.025528   8.982304   9.614929
    48  H    9.526117   7.607992   9.183293   9.297555   9.931882
    49  H    9.983580   8.294984   9.629477   9.563327  10.083471
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761757   0.000000
    28  H    2.812252   3.895021   0.000000
    29  H    3.870942   2.828259   4.228051   0.000000
    30  H    5.417732   4.947604   4.259471   2.557583   0.000000
    31  O    7.780665   8.192475   5.172850   6.690373   4.437019
    32  H    8.208574   8.495072   5.688894   6.939261   4.604380
    33  H    8.480028   8.948733   5.835783   7.379932   5.101632
    34  Cu   5.777343   6.244406   3.220716   5.032099   3.229306
    35  C    7.364215   8.429082   5.199448   8.770191   7.795592
    36  H    7.640765   8.646817   5.770187   9.192760   8.373089
    37  H    6.554416   7.764929   4.461799   8.305744   7.559396
    38  H    8.271709   9.405957   5.999954   9.670463   8.561601
    39  C    7.240819   8.061279   4.878028   7.950616   6.664456
    40  H    7.223421   8.080247   4.618591   7.727560   6.253946
    41  H    8.234342   8.947276   5.901303   8.690612   7.231663
    42  C    6.207900   6.810748   4.144258   6.748170   5.686887
    43  H    6.502334   7.037884   4.811302   7.241692   6.407701
    44  H    5.164857   5.897609   3.108630   6.051192   5.276820
    45  C    6.563289   6.840350   4.498285   6.193737   4.745121
    46  O    6.407796   6.645094   4.147914   5.570527   3.770596
    47  N    7.468139   7.518015   5.682997   6.788268   5.342054
    48  H    7.935704   7.804437   6.207147   6.740548   5.110613
    49  H    7.843642   7.917718   6.222862   7.468300   6.233509
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.979880   0.000000
    33  H    0.976913   1.638624   0.000000
    34  Cu   2.003849   2.552815   2.761327   0.000000
    35  C    5.598260   5.681009   6.152028   5.104420   0.000000
    36  H    6.476954   6.456139   7.092138   5.921899   1.097836
    37  H    5.735631   5.975283   6.284317   4.926654   1.099086
    38  H    5.870275   5.983292   6.276223   5.661925   1.096310
    39  C    4.317856   4.262083   4.967745   4.010485   1.541143
    40  H    3.436971   3.545030   3.996673   3.298728   2.177340
    41  H    4.570787   4.312231   5.173598   4.663822   2.171568
    42  C    4.457225   4.326346   5.304198   3.656349   2.575852
    43  H    5.494167   5.272448   6.350480   4.696708   2.806182
    44  H    4.590777   4.662178   5.431392   3.342396   2.813765
    45  C    3.681625   3.327558   4.614662   3.125780   3.916305
    46  O    2.590305   2.345856   3.562633   2.018784   4.578635
    47  N    4.541635   3.942191   5.448155   4.280198   4.765294
    48  H    4.536569   3.813610   5.416069   4.482035   5.704634
    49  H    5.452131   4.855841   6.336572   5.160431   4.713635
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773757   0.000000
    38  H    1.768271   1.775692   0.000000
    39  C    2.194553   2.199054   2.181824   0.000000
    40  H    3.098209   2.542922   2.517330   1.101455   0.000000
    41  H    2.540532   3.096834   2.496795   1.099855   1.767198
    42  C    2.837149   2.853931   3.527312   1.561563   2.186057
    43  H    2.623366   3.180851   3.806440   2.190064   3.090926
    44  H    3.170191   2.648802   3.822227   2.191706   2.535491
    45  C    4.247586   4.247601   4.719056   2.543741   2.757102
    46  O    5.138226   4.754472   5.272654   3.174097   2.913593
    47  N    4.867176   5.266549   5.534372   3.430204   3.830609
    48  H    5.858313   6.198385   6.421894   4.297538   4.542613
    49  H    4.588524   5.305942   5.496407   3.574292   4.220953
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185798   0.000000
    43  H    2.537437   1.097283   0.000000
    44  H    3.092037   1.099303   1.767555   0.000000
    45  C    2.780750   1.515650   2.162617   2.129687   0.000000
    46  O    3.522139   2.456499   3.333456   2.679074   1.292266
    47  N    3.286343   2.462309   2.580107   3.242785   1.344166
    48  H    4.090764   3.401306   3.589034   4.093680   2.057625
    49  H    3.301617   2.639889   2.333226   3.514347   2.061413
                   46         47         48         49
    46  O    0.000000
    47  N    2.275619   0.000000
    48  H    2.509246   1.016289   0.000000
    49  H    3.200095   1.014215   1.740782   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.455846   -0.012927    1.548940
      2          6           0        5.027744    0.788974    0.289810
      3          6           0        3.700904    0.339561   -0.251592
      4          6           0        2.480786    0.984814   -0.366233
      5          7           0        3.464568   -0.962962   -0.722080
      6          6           0        2.154685   -1.093313   -1.074739
      7          7           0        1.525905    0.079100   -0.868737
      8          6           0       -0.802352   -5.416207    1.351226
      9          6           0       -1.674424   -4.174294    1.701302
     10          6           0       -1.584198   -3.084381    0.668142
     11          6           0       -0.912738   -1.870748    0.671902
     12          7           0       -2.162755   -3.170028   -0.609294
     13          6           0       -1.866745   -2.045235   -1.324777
     14          7           0       -1.093693   -1.236914   -0.568918
     15          1           0        4.718772    0.085711    2.355106
     16          1           0        6.415041    0.363125    1.920061
     17          1           0        5.588922   -1.081981    1.330907
     18          1           0        4.955748    1.853910    0.540718
     19          1           0        5.800647    0.705022   -0.488346
     20          1           0        2.232675    1.997921   -0.091167
     21          1           0        4.163785   -1.696651   -0.778264
     22          1           0        1.710569   -1.997352   -1.458136
     23          1           0       -1.108439   -5.878739    0.401127
     24          1           0        0.261097   -5.147422    1.280360
     25          1           0       -0.908999   -6.170579    2.138155
     26          1           0       -1.351988   -3.762358    2.667489
     27          1           0       -2.723479   -4.484096    1.829699
     28          1           0       -0.326713   -1.435377    1.466351
     29          1           0       -2.726668   -3.944259   -0.946560
     30          1           0       -2.209163   -1.857127   -2.331226
     31          8           0       -0.045412    2.016282   -2.376213
     32          1           0       -0.852418    2.536193   -2.572680
     33          1           0        0.728388    2.272916   -2.914480
     34         29           0       -0.375339    0.501840   -1.106164
     35          6           0       -0.394946    3.531753    3.001676
     36          1           0       -1.150858    3.798398    3.751836
     37          1           0        0.084804    2.598405    3.328315
     38          1           0        0.364779    4.322126    3.006626
     39          6           0       -1.018680    3.391489    1.599392
     40          1           0       -0.236085    3.143029    0.865215
     41          1           0       -1.449065    4.355565    1.291157
     42          6           0       -2.129690    2.295106    1.553787
     43          1           0       -2.917228    2.536782    2.278637
     44          1           0       -1.704808    1.324843    1.847950
     45          6           0       -2.709736    2.149605    0.161102
     46          8           0       -2.051647    1.583168   -0.795988
     47          7           0       -3.915746    2.684686   -0.095818
     48          1           0       -4.334222    2.601398   -1.018198
     49          1           0       -4.450476    3.149286    0.630021
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2028250      0.1889227      0.1279185
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2144.3438804064 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12830 LenP2D=   50227.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.62D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.001919    0.002147   -0.002173 Ang=   0.41 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58720327     A.U. after   17 cycles
            NFock= 17  Conv=0.68D-08     -V/T= 2.0686
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12830 LenP2D=   50227.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000711980   -0.000015018    0.000252354
      3        6           0.000087867    0.000377197   -0.001574781
      4        6           0.000406455   -0.000713923    0.001911086
      5        7          -0.000318003   -0.000147912    0.001432494
      6        6          -0.000146429    0.000643128   -0.000919422
      7        7           0.000780045    0.000393447   -0.001062164
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000738260    0.000168724    0.000523710
     10        6          -0.001042277    0.002119268   -0.000488895
     11        6           0.000088609   -0.000039500    0.000760939
     12        7          -0.000303999   -0.002061646    0.000814308
     13        6          -0.000152385    0.001321606    0.000833433
     14        7           0.002191942    0.000009674   -0.000132761
     15        1          -0.000082506    0.000238320   -0.000405637
     16        1           0.000090036   -0.000139648   -0.000043840
     17        1          -0.000501926   -0.000592829    0.000089551
     18        1           0.000536041    0.000538355   -0.000240077
     19        1           0.000421442   -0.000197286    0.000746288
     20        1           0.000041869    0.000499931   -0.000698680
     21        1           0.000050867   -0.000300702   -0.000158603
     22        1          -0.000236479   -0.000166003   -0.000154318
     23        1          -0.001109533   -0.000318308    0.001515996
     24        1           0.001613541   -0.001094570   -0.000018855
     25        1           0.000018201    0.000266860   -0.000412359
     26        1           0.001240452    0.000349454   -0.001762589
     27        1          -0.001444147    0.001017104   -0.000375096
     28        1           0.000518238    0.000086806   -0.000687478
     29        1          -0.000274849   -0.000262495    0.000303826
     30        1          -0.000574187    0.000028322    0.000718305
     31        8           0.000336320   -0.001198013   -0.002236816
     32        1          -0.002426603    0.001476848    0.000989556
     33        1           0.001402267    0.000514022    0.001038709
     34       29          -0.002332316   -0.007170245    0.001799961
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000200175    0.000349549   -0.000594029
     37        1          -0.000121844   -0.000389152   -0.000374958
     38        1           0.000422404    0.000037052   -0.000023395
     39        6          -0.000132527   -0.000425014   -0.001464076
     40        1          -0.000056107   -0.000571214    0.000252672
     41        1           0.000301105    0.000803081    0.000390654
     42        6           0.000807549    0.000798990    0.000974262
     43        1          -0.000443886    0.000416320   -0.000767278
     44        1          -0.000821502   -0.000922052    0.000019969
     45        6          -0.001934356   -0.001229270    0.002919491
     46        8           0.002192028    0.004444913   -0.004417737
     47        7           0.002025228    0.001060136    0.000484206
     48        1          -0.000910460   -0.000207370   -0.000264682
     49        1           0.000130932   -0.000193304   -0.000456385
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007170245 RMS     0.001183988

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003987310 RMS     0.000669973
 Search for a local minimum.
 Step number   9 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    8    9
 DE= -1.63D-03 DEPred=-1.19D-03 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 3.95D-01 DXNew= 5.0454D+00 1.1842D+00
 Trust test= 1.37D+00 RLast= 3.95D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00127   0.00230   0.00230   0.00230   0.00257
     Eigenvalues ---    0.00478   0.00620   0.00654   0.00781   0.00890
     Eigenvalues ---    0.01284   0.01409   0.01472   0.01683   0.01883
     Eigenvalues ---    0.01902   0.01922   0.01953   0.02105   0.02173
     Eigenvalues ---    0.02254   0.02263   0.02296   0.02311   0.02453
     Eigenvalues ---    0.02613   0.02850   0.03139   0.03457   0.03568
     Eigenvalues ---    0.03819   0.04042   0.04076   0.04480   0.04791
     Eigenvalues ---    0.04848   0.05288   0.05315   0.05327   0.05351
     Eigenvalues ---    0.05388   0.05406   0.05465   0.05548   0.05596
     Eigenvalues ---    0.07925   0.08201   0.09198   0.09402   0.09475
     Eigenvalues ---    0.09977   0.12088   0.12288   0.12551   0.12750
     Eigenvalues ---    0.12856   0.13230   0.14375   0.15091   0.15821
     Eigenvalues ---    0.15946   0.15977   0.15986   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16004   0.16009
     Eigenvalues ---    0.16031   0.16035   0.16111   0.16283   0.18656
     Eigenvalues ---    0.21822   0.21872   0.22232   0.22405   0.22838
     Eigenvalues ---    0.22877   0.23506   0.24003   0.24281   0.24892
     Eigenvalues ---    0.25004   0.25109   0.26582   0.27353   0.27861
     Eigenvalues ---    0.28349   0.30337   0.31529   0.31889   0.32256
     Eigenvalues ---    0.33476   0.33560   0.33837   0.33859   0.33869
     Eigenvalues ---    0.33949   0.33953   0.33964   0.33985   0.34062
     Eigenvalues ---    0.34107   0.34150   0.34171   0.34181   0.34201
     Eigenvalues ---    0.34223   0.36143   0.36246   0.36347   0.36404
     Eigenvalues ---    0.39586   0.40032   0.42654   0.42969   0.44930
     Eigenvalues ---    0.45069   0.45139   0.45160   0.45343   0.45457
     Eigenvalues ---    0.50158   0.50752   0.51383   0.51526   0.53219
     Eigenvalues ---    0.53686   0.56237   0.699001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.94764908D-03 EMin= 1.27498800D-03
 Quartic linear search produced a step of  0.87908.
 Iteration  1 RMS(Cart)=  0.13755871 RMS(Int)=  0.00418926
 Iteration  2 RMS(Cart)=  0.00776715 RMS(Int)=  0.00065900
 Iteration  3 RMS(Cart)=  0.00003902 RMS(Int)=  0.00065888
 Iteration  4 RMS(Cart)=  0.00000041 RMS(Int)=  0.00065888
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00033   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25075  -0.00030   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363  -0.00010   0.00000   0.00000   0.00000   3.45363
    X8        7.77063   0.00050   0.00000   0.00000   0.00000   7.77063
    Y8        4.32168   0.00012   0.00000   0.00000   0.00000   4.32168
    Z8        4.84353   0.00048   0.00000   0.00000   0.00000   4.84353
   X35       -5.43846   0.00000   0.00000   0.00000   0.00000  -5.43846
   Y35       -6.71217  -0.00022   0.00000   0.00000   0.00000  -6.71217
   Z35        4.72044  -0.00134   0.00000   0.00000   0.00000   4.72044
    R1        2.93469  -0.00033  -0.00068  -0.00192  -0.00252   2.93217
    R2        2.07260  -0.00046   0.00122  -0.00132  -0.00015   2.07245
    R3        2.06940  -0.00014  -0.00272  -0.00004  -0.00259   2.06682
    R4        2.07709  -0.00078  -0.00148  -0.00199  -0.00363   2.07345
    R5        2.83811   0.00014   0.00467  -0.00114   0.00336   2.84147
    R6        2.07201  -0.00077  -0.00170  -0.00156  -0.00326   2.06875
    R7        2.07866  -0.00077  -0.00184  -0.00177  -0.00361   2.07505
    R8        2.61724   0.00014   0.00106   0.00033   0.00156   2.61880
    R9        2.65490  -0.00056  -0.00030  -0.00132  -0.00178   2.65312
   R10        2.66218  -0.00008   0.00078   0.00042   0.00126   2.66345
   R11        2.03846  -0.00048  -0.00175  -0.00052  -0.00227   2.03619
   R12        2.57527   0.00002   0.00237  -0.00083   0.00125   2.57652
   R13        1.91820  -0.00031  -0.00083  -0.00025  -0.00108   1.91712
   R14        2.54402   0.00022  -0.00017   0.00107   0.00087   2.54489
   R15        2.03663  -0.00024  -0.00045  -0.00031  -0.00076   2.03587
   R16        3.70782   0.00009  -0.00097   0.00434   0.00329   3.71111
   R17        2.94301  -0.00126  -0.00704  -0.00470  -0.01165   2.93136
   R18        2.07897  -0.00190  -0.00386  -0.00469  -0.00848   2.07049
   R19        2.07715  -0.00194  -0.00290  -0.00483  -0.00790   2.06925
   R20        2.06984  -0.00026  -0.00092  -0.00078  -0.00165   2.06818
   R21        2.84306  -0.00045   0.00038  -0.00202  -0.00164   2.84142
   R22        2.07627  -0.00218  -0.00406  -0.00546  -0.00952   2.06675
   R23        2.08126  -0.00180  -0.00366  -0.00450  -0.00817   2.07309
   R24        2.62106  -0.00032   0.00040  -0.00103  -0.00108   2.61997
   R25        2.65499  -0.00122  -0.00272  -0.00142  -0.00396   2.65102
   R26        2.65513   0.00044   0.00128   0.00183   0.00296   2.65809
   R27        2.03891  -0.00084  -0.00203  -0.00167  -0.00370   2.03521
   R28        2.58050  -0.00093  -0.00085  -0.00250  -0.00307   2.57743
   R29        1.91896  -0.00036  -0.00064  -0.00070  -0.00134   1.91762
   R30        2.55100  -0.00157  -0.00241  -0.00287  -0.00527   2.54573
   R31        2.04018  -0.00081  -0.00192  -0.00178  -0.00370   2.03649
   R32        3.69727   0.00176   0.01003   0.01030   0.02014   3.71741
   R33        1.85171  -0.00216  -0.00277  -0.00270  -0.00547   1.84623
   R34        1.84610  -0.00127  -0.00322  -0.00068  -0.00390   1.84220
   R35        3.78673   0.00033   0.03291  -0.00975   0.02316   3.80988
   R36        3.81495  -0.00399  -0.01722  -0.02510  -0.04183   3.77312
   R37        2.07461  -0.00067  -0.00243  -0.00151  -0.00402   2.07059
   R38        2.07697  -0.00053  -0.00175  -0.00092  -0.00255   2.07442
   R39        2.07173  -0.00041   0.00034  -0.00103  -0.00075   2.07098
   R40        2.91234   0.00029  -0.00002   0.00141   0.00142   2.91376
   R41        2.08145  -0.00058  -0.00130  -0.00060  -0.00190   2.07955
   R42        2.07843  -0.00094  -0.00182  -0.00290  -0.00472   2.07371
   R43        2.95093  -0.00017  -0.00211   0.00166  -0.00039   2.95054
   R44        2.07356  -0.00088  -0.00135  -0.00229  -0.00364   2.06993
   R45        2.07738  -0.00104  -0.00321  -0.00319  -0.00640   2.07098
   R46        2.86416  -0.00008   0.00159  -0.00208  -0.00046   2.86370
   R47        2.44203   0.00173   0.00030   0.00599   0.00590   2.44793
   R48        2.54010  -0.00010   0.00116  -0.00186  -0.00070   2.53940
   R49        1.92051  -0.00016  -0.00080   0.00024  -0.00057   1.91994
   R50        1.91659  -0.00013  -0.00038   0.00006  -0.00032   1.91627
    A1        1.94363  -0.00019  -0.00302  -0.00001  -0.00303   1.94060
    A2        1.91656  -0.00005   0.00368  -0.00252   0.00104   1.91760
    A3        1.95495   0.00017  -0.00101   0.00087  -0.00009   1.95486
    A4        1.88458   0.00008   0.00034   0.00050   0.00076   1.88534
    A5        1.89088  -0.00001  -0.00115  -0.00015  -0.00117   1.88971
    A6        1.87044   0.00001   0.00132   0.00139   0.00270   1.87314
    A7        1.96200   0.00021   0.00721   0.00227   0.00902   1.97102
    A8        1.91143  -0.00006  -0.00393   0.00143  -0.00231   1.90912
    A9        1.91821  -0.00016  -0.00328  -0.00172  -0.00492   1.91329
   A10        1.89137  -0.00015  -0.00179  -0.00133  -0.00298   1.88839
   A11        1.92081   0.00005   0.00098  -0.00244  -0.00132   1.91949
   A12        1.85683   0.00010   0.00043   0.00181   0.00216   1.85899
   A13        2.30329  -0.00012  -0.00059  -0.00060  -0.00095   2.30234
   A14        2.14930   0.00002   0.00342  -0.00086   0.00214   2.15144
   A15        1.82970   0.00008  -0.00306   0.00133  -0.00163   1.82807
   A16        1.90406   0.00003   0.00354  -0.00070   0.00236   1.90641
   A17        2.23837  -0.00008   0.00011  -0.00075  -0.00101   2.23736
   A18        2.13989   0.00006  -0.00235   0.00224  -0.00048   2.13941
   A19        1.91456   0.00005   0.00199  -0.00060   0.00126   1.91582
   A20        2.18069   0.00007  -0.00106   0.00115   0.00010   2.18079
   A21        2.18786  -0.00012  -0.00078  -0.00051  -0.00129   2.18657
   A22        1.90291   0.00003   0.00002   0.00078   0.00081   1.90372
   A23        2.17533   0.00011   0.00049  -0.00026   0.00021   2.17554
   A24        2.20494  -0.00014  -0.00045  -0.00054  -0.00102   2.20392
   A25        1.87329  -0.00019  -0.00204  -0.00060  -0.00259   1.87070
   A26        2.16692  -0.00010  -0.00644   0.00364  -0.00227   2.16465
   A27        2.24170   0.00028   0.00800  -0.00304   0.00423   2.24594
   A28        1.95368  -0.00006  -0.00122   0.00051  -0.00079   1.95290
   A29        1.94041  -0.00007  -0.00153   0.00051  -0.00096   1.93945
   A30        1.91049   0.00060   0.00351   0.00329   0.00675   1.91724
   A31        1.89263  -0.00006  -0.00176  -0.00212  -0.00382   1.88881
   A32        1.87949  -0.00029   0.00009  -0.00250  -0.00249   1.87700
   A33        1.88487  -0.00013   0.00101   0.00015   0.00123   1.88611
   A34        1.97116   0.00067   0.00344   0.00345   0.00673   1.97789
   A35        1.90956  -0.00013  -0.00085   0.00047  -0.00046   1.90910
   A36        1.91268  -0.00028  -0.00369  -0.00096  -0.00449   1.90819
   A37        1.89091  -0.00024   0.00013  -0.00151  -0.00135   1.88957
   A38        1.91874  -0.00018   0.00079  -0.00180  -0.00096   1.91778
   A39        1.85717   0.00014   0.00004   0.00018   0.00019   1.85736
   A40        2.29303   0.00134   0.00319   0.00565   0.00823   2.30126
   A41        2.15980  -0.00116  -0.00159  -0.00513  -0.00620   2.15360
   A42        1.82881  -0.00016  -0.00110   0.00046  -0.00093   1.82788
   A43        1.90708  -0.00019   0.00141  -0.00136   0.00018   1.90726
   A44        2.23701   0.00023   0.00089   0.00091   0.00163   2.23864
   A45        2.13908  -0.00005  -0.00230   0.00035  -0.00212   2.13696
   A46        1.91444   0.00027   0.00032   0.00065   0.00075   1.91519
   A47        2.18602  -0.00030  -0.00114  -0.00069  -0.00184   2.18418
   A48        2.18264   0.00004   0.00084   0.00031   0.00115   2.18379
   A49        1.90073   0.00042   0.00225   0.00066   0.00255   1.90328
   A50        2.16906   0.00023   0.00067   0.00251   0.00325   2.17232
   A51        2.21339  -0.00065  -0.00290  -0.00319  -0.00601   2.20738
   A52        1.87351  -0.00032  -0.00272   0.00019  -0.00254   1.87097
   A53        2.20946   0.00025  -0.01019   0.00799  -0.00366   2.20580
   A54        2.20018   0.00007   0.01315  -0.00814   0.00616   2.20634
   A55        1.98503   0.00006  -0.00513   0.00544   0.00022   1.98525
   A56        1.97412   0.00220   0.00955   0.00099   0.01046   1.98458
   A57        2.31607  -0.00218  -0.00664  -0.00274  -0.00946   2.30661
   A58        1.70225  -0.00042   0.00737  -0.00745  -0.00057   1.70168
   A59        1.65087  -0.00037  -0.01385  -0.00298  -0.01603   1.63484
   A60        2.69383   0.00183   0.01150   0.07019   0.08019   2.77402
   A61        2.70487   0.00095  -0.00169   0.02545   0.02419   2.72906
   A62        1.70011  -0.00071  -0.01595  -0.01984  -0.03565   1.66446
   A63        1.39924   0.00042   0.01989  -0.01159   0.01045   1.40969
   A64        1.87940   0.00022   0.00167   0.00166   0.00329   1.88270
   A65        1.87440   0.00008   0.00061  -0.00052   0.00018   1.87458
   A66        1.94462  -0.00017  -0.00039  -0.00007  -0.00042   1.94419
   A67        1.88430   0.00007  -0.00132   0.00034  -0.00102   1.88328
   A68        1.94958  -0.00012   0.00030  -0.00112  -0.00090   1.94868
   A69        1.92857  -0.00007  -0.00083  -0.00021  -0.00102   1.92755
   A70        1.91715   0.00007  -0.00289   0.00165  -0.00120   1.91595
   A71        1.91091   0.00023   0.00256   0.00137   0.00382   1.91473
   A72        1.95889  -0.00056  -0.00418  -0.00432  -0.00835   1.95054
   A73        1.86393  -0.00016  -0.00124  -0.00166  -0.00290   1.86103
   A74        1.90463   0.00026   0.00232   0.00337   0.00563   1.91025
   A75        1.90587   0.00018   0.00362  -0.00029   0.00330   1.90917
   A76        1.91421   0.00016   0.00065  -0.00312  -0.00251   1.91170
   A77        1.91441  -0.00027  -0.00057  -0.00246  -0.00295   1.91146
   A78        1.94606  -0.00071   0.00448  -0.00487  -0.00051   1.94555
   A79        1.87028   0.00000  -0.00084   0.00294   0.00208   1.87236
   A80        1.93207   0.00011  -0.00271  -0.00108  -0.00380   1.92826
   A81        1.88501   0.00074  -0.00124   0.00906   0.00790   1.89290
   A82        2.12672   0.00066   0.00291   0.00741   0.01079   2.13751
   A83        2.07235   0.00121   0.00133   0.00239   0.00336   2.07571
   A84        2.08270  -0.00187  -0.00440  -0.01068  -0.01535   2.06735
   A85        2.10633  -0.00026   0.00176  -0.00353  -0.00212   2.10421
   A86        2.11602   0.00061   0.00138   0.00489   0.00592   2.12194
   A87        2.06006  -0.00032  -0.00239  -0.00030  -0.00303   2.05703
   A88        2.77994  -0.00062   0.02402  -0.09491  -0.06657   2.71337
   A89        2.51747  -0.00157   0.02213  -0.08442  -0.06212   2.45535
    D1       -1.03338   0.00007   0.00532   0.00091   0.00606  -1.02732
    D2        1.07010  -0.00001   0.00510   0.00170   0.00660   1.07670
    D3        3.10399  -0.00002   0.00140   0.00372   0.00505   3.10904
    D4       -3.11991   0.00013   0.00439   0.00195   0.00636  -3.11355
    D5       -1.01644   0.00004   0.00417   0.00273   0.00690  -1.00953
    D6        1.01745   0.00004   0.00048   0.00475   0.00535   1.02280
    D7        1.08723   0.00005   0.00095   0.00133   0.00234   1.08957
    D8       -3.09248  -0.00004   0.00073   0.00211   0.00288  -3.08960
    D9       -1.05860  -0.00005  -0.00297   0.00413   0.00133  -1.05726
   D10        2.01527  -0.00043  -0.03260  -0.01075  -0.04330   1.97198
   D11       -1.07339  -0.00016  -0.02505  -0.00680  -0.03173  -1.10513
   D12       -0.09973  -0.00040  -0.03105  -0.01308  -0.04410  -0.14383
   D13        3.09479  -0.00012  -0.02351  -0.00912  -0.03254   3.06225
   D14       -2.12355  -0.00046  -0.03108  -0.01315  -0.04428  -2.16783
   D15        1.07097  -0.00018  -0.02354  -0.00920  -0.03271   1.03825
   D16       -3.07474   0.00013  -0.00558  -0.00885  -0.01429  -3.08903
   D17        0.02240   0.00026   0.01939   0.01141   0.03085   0.05325
   D18        0.02102  -0.00011  -0.01200  -0.01232  -0.02421  -0.00318
   D19        3.11816   0.00002   0.01298   0.00795   0.02093   3.13909
   D20        3.08004   0.00017   0.00791   0.00092   0.00865   3.08869
   D21       -0.04916  -0.00018  -0.00159  -0.00311  -0.00478  -0.05393
   D22       -0.02085   0.00039   0.01370   0.00400   0.01756  -0.00329
   D23        3.13313   0.00004   0.00420  -0.00003   0.00414   3.13727
   D24       -0.01404  -0.00021   0.00623   0.01645   0.02259   0.00855
   D25        3.07731  -0.00047  -0.00456   0.01626   0.01161   3.08893
   D26       -3.11419  -0.00033  -0.01716  -0.00235  -0.01949  -3.13368
   D27       -0.02284  -0.00059  -0.02795  -0.00254  -0.03047  -0.05330
   D28        0.01283  -0.00054  -0.01023   0.00621  -0.00400   0.00883
   D29       -3.13143  -0.00014  -0.00250  -0.00249  -0.00488  -3.13631
   D30       -3.14122  -0.00018  -0.00069   0.01027   0.00949  -3.13172
   D31       -0.00229   0.00022   0.00705   0.00158   0.00861   0.00632
   D32        0.00065   0.00046   0.00248  -0.01372  -0.01118  -0.01054
   D33       -3.08786   0.00075   0.01432  -0.01378   0.00074  -3.08713
   D34       -3.13822   0.00005  -0.00542  -0.00484  -0.01029   3.13468
   D35        0.05646   0.00034   0.00641  -0.00490   0.00163   0.05809
   D36       -2.48278   0.00054  -0.00086   0.05684   0.05516  -2.42761
   D37        1.04175  -0.00012   0.00481   0.03337   0.03660   1.07834
   D38       -0.29851   0.00043  -0.00768   0.09538   0.09065  -0.20785
   D39        0.59757   0.00021  -0.01434   0.05674   0.04146   0.63903
   D40       -2.16109  -0.00045  -0.00867   0.03328   0.02290  -2.13820
   D41        2.78184   0.00009  -0.02116   0.09529   0.07695   2.85879
   D42       -1.06027   0.00003  -0.00471  -0.00647  -0.01131  -1.07158
   D43        3.11530  -0.00001  -0.00655  -0.00715  -0.01375   3.10155
   D44        1.08524   0.00006  -0.00399  -0.00709  -0.01117   1.07407
   D45        1.05941  -0.00014  -0.00892  -0.00847  -0.01745   1.04197
   D46       -1.04821  -0.00019  -0.01076  -0.00915  -0.01988  -1.06808
   D47       -3.07826  -0.00012  -0.00820  -0.00909  -0.01730  -3.09557
   D48        3.14036   0.00004  -0.00637  -0.00584  -0.01216   3.12819
   D49        1.03273   0.00000  -0.00821  -0.00653  -0.01460   1.01814
   D50       -0.99732   0.00007  -0.00565  -0.00647  -0.01202  -1.00934
   D51       -1.81883  -0.00028   0.01780  -0.05340  -0.03540  -1.85423
   D52        1.25348   0.00012   0.02812  -0.03162  -0.00333   1.25015
   D53        0.29937  -0.00018   0.01903  -0.05164  -0.03256   0.26681
   D54       -2.91150   0.00022   0.02935  -0.02986  -0.00049  -2.91199
   D55        2.32221  -0.00025   0.01958  -0.05326  -0.03361   2.28860
   D56       -0.88866   0.00015   0.02989  -0.03147  -0.00154  -0.89020
   D57        3.09118  -0.00048   0.00320  -0.00216   0.00103   3.09221
   D58       -0.04473   0.00015   0.00616   0.01631   0.02257  -0.02215
   D59        0.00916  -0.00077  -0.00561  -0.02067  -0.02642  -0.01726
   D60       -3.12675  -0.00014  -0.00265  -0.00220  -0.00487  -3.13162
   D61       -3.10530   0.00067  -0.00117   0.01220   0.01132  -3.09398
   D62        0.05007  -0.00001  -0.00296  -0.00853  -0.01128   0.03878
   D63       -0.01746   0.00104   0.00702   0.02935   0.03641   0.01896
   D64        3.13791   0.00036   0.00523   0.00862   0.01381  -3.13147
   D65        0.00227   0.00024   0.00230   0.00489   0.00737   0.00964
   D66        3.13558   0.00067   0.01783   0.01053   0.02841  -3.11919
   D67        3.13856  -0.00035  -0.00046  -0.01233  -0.01266   3.12590
   D68       -0.01131   0.00008   0.01508  -0.00669   0.00838  -0.00293
   D69        0.01958  -0.00092  -0.00579  -0.02745  -0.03325  -0.01368
   D70       -3.12139  -0.00051  -0.00025  -0.01299  -0.01335  -3.13474
   D71       -3.13576  -0.00025  -0.00403  -0.00677  -0.01068   3.13675
   D72        0.00646   0.00016   0.00150   0.00768   0.00922   0.01568
   D73       -0.01331   0.00042   0.00217   0.01379   0.01582   0.00251
   D74        3.13650   0.00000  -0.01283   0.00810  -0.00517   3.13134
   D75        3.12764   0.00000  -0.00357  -0.00113  -0.00458   3.12306
   D76       -0.00573  -0.00043  -0.01856  -0.00682  -0.02557  -0.03130
   D77        1.03408  -0.00043   0.01211  -0.10991  -0.09889   0.93519
   D78        3.09870  -0.00123  -0.00920  -0.10342  -0.11270   2.98600
   D79       -1.74247  -0.00189   0.00400  -0.17712  -0.17225  -1.91472
   D80       -2.11729   0.00007   0.03015  -0.10320  -0.07396  -2.19125
   D81       -0.05267  -0.00072   0.00883  -0.09671  -0.08777  -0.14044
   D82        1.38935  -0.00139   0.02203  -0.17041  -0.14732   1.24202
   D83       -2.98239   0.00008   0.08564  -0.01148   0.07495  -2.90745
   D84        1.22616   0.00091   0.10274  -0.01646   0.08640   1.31256
   D85       -0.28284   0.00198   0.09730   0.06363   0.16002  -0.12281
   D86        0.30611  -0.00069   0.10796  -0.04582   0.06291   0.36902
   D87       -1.76852   0.00014   0.12505  -0.05081   0.07436  -1.69416
   D88        3.00567   0.00121   0.11961   0.02928   0.14799  -3.12953
   D89       -0.36444   0.00112   0.02412   0.04073   0.06960  -0.29484
   D90        2.79827   0.00097   0.02490   0.06261   0.09122   2.88949
   D91        1.53241  -0.00033   0.03237  -0.00988   0.02104   1.55345
   D92       -1.58807  -0.00048   0.03315   0.01200   0.04266  -1.54540
   D93       -2.04175   0.00062   0.03102   0.01354   0.04354  -1.99821
   D94        1.12096   0.00048   0.03179   0.03542   0.06517   1.18613
   D95        3.12284  -0.00009  -0.00944  -0.01171  -0.02113   3.10171
   D96        1.08127  -0.00008  -0.00776  -0.01146  -0.01915   1.06212
   D97       -1.03815  -0.00009  -0.01136  -0.00918  -0.02042  -1.05857
   D98       -1.05753   0.00000  -0.00737  -0.01042  -0.01783  -1.07535
   D99       -3.09909   0.00001  -0.00569  -0.01016  -0.01585  -3.11494
   D100       1.06467   0.00000  -0.00929  -0.00788  -0.01712   1.04755
   D101       1.04052  -0.00004  -0.00941  -0.01087  -0.02040   1.02012
   D102      -1.00105  -0.00003  -0.00773  -0.01062  -0.01842  -1.01947
   D103      -3.12047  -0.00004  -0.01133  -0.00834  -0.01969  -3.14016
   D104       1.01745   0.00016   0.03836   0.01167   0.04996   1.06741
   D105      -1.03216   0.00022   0.03934   0.01139   0.05063  -0.98152
   D106      -3.11936  -0.00007   0.03842   0.00479   0.04304  -3.07632
   D107      -3.13640   0.00007   0.03354   0.01325   0.04681  -3.08959
   D108       1.09719   0.00013   0.03451   0.01297   0.04748   1.14467
   D109      -0.99002  -0.00017   0.03359   0.00637   0.03988  -0.95013
   D110      -1.10486   0.00012   0.03536   0.01299   0.04837  -1.05649
   D111       3.12872   0.00018   0.03633   0.01271   0.04904  -3.10542
   D112       1.04152  -0.00011   0.03541   0.00611   0.04144   1.08296
   D113       1.28031  -0.00019  -0.04732   0.02475  -0.02221   1.25809
   D114      -1.80361  -0.00011  -0.04387   0.04307  -0.00090  -1.80450
   D115      -2.86673  -0.00040  -0.04528   0.01660  -0.02844  -2.89517
   D116       0.33254  -0.00032  -0.04183   0.03492  -0.00712   0.32541
   D117      -0.82422   0.00010  -0.04854   0.02488  -0.02340  -0.84762
   D118       2.37505   0.00018  -0.04509   0.04321  -0.00208   2.37297
   D119      -3.13722  -0.00079  -0.02528  -0.03931  -0.06420   3.08177
   D120      -0.03875   0.00009  -0.00822  -0.00997  -0.01779  -0.05654
   D121       0.06057  -0.00080  -0.02214  -0.02206  -0.04460   0.01597
   D122      -3.12415   0.00009  -0.00508   0.00729   0.00181  -3.12234
         Item               Value     Threshold  Converged?
 Maximum Force            0.003989     0.000450     NO 
 RMS     Force            0.000674     0.000300     NO 
 Maximum Displacement     0.661342     0.001800     NO 
 RMS     Displacement     0.138792     0.001200     NO 
 Predicted change in Energy=-1.574014D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062099    3.307755    1.827580
      2          6           0       -4.175914    2.619553    0.441575
      3          6           0       -2.888832    1.982162   -0.003493
      4          6           0       -2.529311    0.657465   -0.194255
      5          7           0       -1.715011    2.710528   -0.254023
      6          6           0       -0.701965    1.856358   -0.575108
      7          7           0       -1.168604    0.593235   -0.555999
      8          6           0        4.112039    2.286934    2.563085
      9          6           0        3.642111    0.826753    2.793929
     10          6           0        2.951497    0.227828    1.600113
     11          6           0        1.617568   -0.053584    1.347862
     12          7           0        3.622006   -0.138583    0.423603
     13          6           0        2.723346   -0.593900   -0.495835
     14          7           0        1.488130   -0.556023    0.040447
     15          1           0       -3.760228    2.592153    2.601869
     16          1           0       -5.030113    3.728335    2.114408
     17          1           0       -3.337487    4.131628    1.819245
     18          1           0       -4.945594    1.842222    0.483982
     19          1           0       -4.511095    3.350154   -0.306510
     20          1           0       -3.145889   -0.220821   -0.096984
     21          1           0       -1.635993    3.720693   -0.203803
     22          1           0        0.305019    2.160421   -0.807876
     23          1           0        4.840004    2.357688    1.747289
     24          1           0        3.266436    2.940635    2.325062
     25          1           0        4.592894    2.670105    3.468484
     26          1           0        2.950265    0.797630    3.640471
     27          1           0        4.503284    0.208383    3.075844
     28          1           0        0.770784    0.092309    1.997148
     29          1           0        4.623446   -0.067803    0.275779
     30          1           0        2.983327   -0.943291   -1.481580
     31          8           0       -1.363299   -1.656980   -2.379932
     32          1           0       -1.250233   -2.594050   -2.632148
     33          1           0       -1.949546   -1.157562   -2.977620
     34         29           0       -0.186782   -1.082504   -0.846813
     35          6           0       -2.877911   -3.551928    2.497947
     36          1           0       -2.660791   -4.332124    3.236008
     37          1           0       -2.598267   -2.585529    2.937152
     38          1           0       -3.961664   -3.547070    2.335216
     39          6           0       -2.135381   -3.810167    1.171523
     40          1           0       -2.403673   -3.035274    0.437662
     41          1           0       -2.458107   -4.769460    0.747495
     42          6           0       -0.586603   -3.825489    1.368726
     43          1           0       -0.313200   -4.631274    2.058489
     44          1           0       -0.266414   -2.882595    1.826395
     45          6           0        0.139105   -3.988651    0.048431
     46          8           0        0.201854   -3.040911   -0.832411
     47          7           0        0.662186   -5.186882   -0.262072
     48          1           0        1.108288   -5.338235   -1.162251
     49          1           0        0.624464   -5.966596    0.385161
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551640   0.000000
     3  C    2.546877   1.503640   0.000000
     4  C    3.668964   2.639199   1.385809   0.000000
     5  N    3.193521   2.558941   1.403972   2.209462   0.000000
     6  C    4.378352   3.699248   2.263837   2.218465   1.363438
     7  N    4.628432   3.760989   2.278939   1.409435   2.207414
     8  C    8.270403   8.561636   7.462734   7.373305   6.486142
     9  C    8.151322   8.358781   7.198177   6.858889   6.444949
    10  C    7.663434   7.606744   6.305448   5.783044   5.601599
    11  C    6.617201   6.444490   5.126213   4.481107   4.616538
    12  N    8.537791   8.271349   6.860830   6.233309   6.087722
    13  C    8.164768   7.668430   6.194759   5.408075   5.538657
    14  N    6.994832   6.505889   5.059853   4.203270   4.584450
    15  H    1.096693   2.200094   2.814130   3.616142   3.514690
    16  H    1.093713   2.181151   3.481337   4.584122   4.199440
    17  H    1.097223   2.210725   2.853746   4.095990   2.991721
    18  H    2.175686   1.094737   2.118369   2.775262   3.425679
    19  H    2.181224   1.098069   2.143586   3.345242   2.868792
    20  H    4.122407   3.068994   2.219899   1.077504   3.265712
    21  H    3.191086   2.842573   2.152259   3.190842   1.014495
    22  H    5.228167   4.674473   3.298408   3.266318   2.165616
    23  H    8.953017   9.113739   7.933546   7.808146   6.862796
    24  H    7.354569   7.683696   6.650425   6.719413   5.614218
    25  H    8.832218   9.276677   8.276721   8.257856   7.324504
    26  H    7.665543   8.020896   6.984028   6.689584   6.371112
    27  H    9.194023   9.385180   8.201950   7.768694   7.484379
    28  H    5.807289   5.768587   4.578962   4.001534   4.254647
    29  H    9.446755   9.202071   7.791962   7.204781   6.940882
    30  H    8.869046   8.224787   6.724974   5.882925   6.077143
    31  O    7.045231   5.844694   4.606308   3.390196   4.870146
    32  H    7.913727   6.722280   5.525989   4.260483   5.831813
    33  H    6.891436   5.560055   4.425557   3.373065   4.736571
    34  Cu   6.437767   5.592705   4.171863   2.990112   4.132066
    35  C    6.993351   6.633300   6.073177   5.008839   6.938590
    36  H    7.893991   7.643970   7.100463   6.056401   7.916676
    37  H    6.172905   5.984126   5.440186   4.508601   6.245956
    38  H    6.874330   6.454380   6.098601   5.111553   7.135064
    39  C    7.403207   6.785124   5.958139   4.688312   6.687926
    40  H    6.701961   5.926038   5.060105   3.748523   5.828115
    41  H    8.305467   7.592231   6.806901   5.508492   7.583235
    42  C    7.948132   7.435142   6.396253   5.129708   6.828333
    43  H    8.782696   8.373140   7.390750   6.160906   7.823991
    44  H    7.261382   6.890251   5.821635   4.662163   6.140814
    45  C    8.605407   7.902045   6.694901   5.363370   6.957601
    46  O    8.097063   7.268340   5.955729   4.641605   6.089988
    47  N    9.942051   9.211013   8.004485   6.659328   8.247436
    48  H   10.508336   9.686147   8.420682   7.079375   8.577789
    49  H   10.490855   9.837112   8.699256   7.359362   9.009671
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346698   0.000000
     8  C    5.762663   6.362585   0.000000
     9  C    5.592986   5.866815   1.551209   0.000000
    10  C    4.553183   4.664501   2.552272   1.503614   0.000000
    11  C    3.567341   3.435958   3.630039   2.639106   1.386430
    12  N    4.865587   4.944201   3.271185   2.559438   1.402860
    13  C    4.212220   4.069420   4.425457   3.699315   2.262805
    14  N    3.315872   2.955466   4.618550   3.759437   2.277811
    15  H    4.470744   4.548001   7.878277   7.612368   7.186153
    16  H    5.428688   5.645456   9.265953   9.169972   8.730643
    17  H    4.225607   4.781846   7.710488   7.783765   7.405335
    18  H    4.373815   4.111835   9.303825   8.950739   8.137325
    19  H    4.100372   4.339942   9.150052   9.080476   8.311102
    20  H    3.242844   2.187015   8.126642   7.451961   6.345040
    21  H    2.118023   3.181742   6.538440   6.724557   6.041463
    22  H    1.077336   2.165890   5.086530   5.088010   4.066592
    23  H    6.029783   6.672465   1.095656   2.207750   2.850338
    24  H    5.033374   5.786223   1.095000   2.197604   2.825608
    25  H    6.711807   7.328350   1.094435   2.181046   3.485644
    26  H    5.677218   5.883640   2.174512   1.093679   2.118428
    27  H    6.568096   6.746014   2.176320   1.097031   2.141542
    28  H    3.449255   3.245105   4.037406   3.069004   2.220700
    29  H    5.725941   5.888689   3.322363   2.846810   2.153294
    30  H    4.716048   4.522847   5.297892   4.674080   3.296872
    31  O    4.004784   2.903121   8.364640   7.615241   6.165284
    32  H    4.933370   3.804714   8.920113   8.067170   6.597693
    33  H    4.051202   3.088594   8.905435   8.277373   6.848004
    34  Cu   2.996022   1.963835   6.438973   5.617889   4.189654
    35  C    6.589990   5.425007   9.108016   7.859462   7.005330
    36  H    7.527212   6.392582   9.493997   8.156962   7.413979
    37  H    5.971792   4.934631   8.301147   7.113825   6.364160
    38  H    6.949291   5.770826   9.963543   8.783970   7.910879
    39  C    6.100402   4.827933   8.839759   7.583709   6.508872
    40  H    5.277270   3.959651   8.677432   7.551076   6.377849
    41  H    6.981030   5.667488   9.811008   8.527494   7.413748
    42  C    6.006262   4.854731   7.801631   6.446440   5.385264
    43  H    7.012584   5.904470   8.227938   6.780518   5.871901
    44  H    5.330535   4.309425   6.814514   5.474665   4.481170
    45  C    5.938040   4.803032   7.841598   6.557204   5.300562
    46  O    4.986616   3.893788   7.429998   6.320169   4.915522
    47  N    7.180956   6.070250   8.702926   7.374476   6.166665
    48  H    7.442037   6.382328   9.002436   7.751045   6.481445
    49  H    7.992505   6.865294   9.221025   7.813959   6.727710
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208903   0.000000
    13  C    2.216733   1.363917   0.000000
    14  N    1.406603   2.207825   1.347142   0.000000
    15  H    6.123165   8.166955   7.860244   6.634543   0.000000
    16  H    7.686492   9.626580   9.252632   8.071216   1.772325
    17  H    6.503135   8.283542   8.026450   6.958791   1.777975
    18  H    6.885889   8.793806   8.106009   6.880488   2.540263
    19  H    7.202978   8.879848   8.241878   7.167239   3.097908
    20  H    4.980568   6.788385   5.894589   4.648159   3.946396
    21  H    5.219050   6.552419   6.140425   5.301896   3.695643
    22  H    3.357351   4.219522   3.678581   3.081959   5.323438
    23  H    4.044486   3.076854   4.268924   4.757949   8.645766
    24  H    3.555142   3.636422   4.554706   4.539654   7.040744
    25  H    4.557202   4.254721   5.464866   5.639051   8.398319
    26  H    2.785087   3.417012   4.369998   4.114656   7.023513
    27  H    3.373708   2.816277   4.070470   4.346160   8.613515
    28  H    1.076987   3.264785   3.240115   2.182567   5.210084
    29  H    3.191374   1.014763   2.117202   3.181814   9.097915
    30  H    3.265366   2.164529   1.077663   2.168445   8.639992
    31  O    5.035166   5.917652   4.623919   3.898845   6.972714
    32  H    5.524376   6.253451   4.934953   4.335314   7.784068
    33  H    5.714268   6.606726   5.320986   4.613913   6.962013
    34  Cu   3.021746   4.124537   2.971660   1.967166   6.177866
    35  C    5.811234   7.629073   7.006193   5.837557   6.207980
    36  H    6.338404   8.060332   7.542540   6.456322   7.039638
    37  H    5.168158   7.141238   6.638641   5.404484   5.317044
    38  H    6.656361   8.531359   7.837437   6.626657   6.148311
    39  C    5.312968   6.869310   6.060667   4.999862   6.758381
    40  H    5.088154   6.685793   5.754828   4.631479   6.179965
    41  H    6.261873   7.649687   6.769685   5.815991   7.702439
    42  C    4.368761   5.674410   4.987536   4.093684   7.264893
    43  H    5.018775   6.192170   5.660881   4.891314   8.022167
    44  H    3.432446   4.961576   4.423748   3.417744   6.540716
    45  C    4.399900   5.205226   4.301030   3.688206   8.064231
    46  O    3.960045   4.658167   3.529741   2.931050   7.695699
    47  N    5.464008   5.892029   5.039693   4.713656   9.395386
    48  H    5.872611   5.989164   5.055812   4.945736  10.038032
    49  H    6.072624   6.553813   5.835009   5.489904   9.868713
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764865   0.000000
    18  H    2.494565   3.100051   0.000000
    19  H    2.504644   2.550861   1.757136   0.000000
    20  H    4.902691   4.759459   2.798680   3.828780   0.000000
    21  H    4.110257   2.675196   3.867191   2.900701   4.222171
    22  H    6.281857   4.904617   5.416557   4.986160   4.252581
    23  H    9.971592   8.367998   9.880262   9.625286   8.592120
    24  H    8.336520   6.729495   8.487257   8.220880   7.548444
    25  H    9.775256   8.230855  10.028729   9.879052   8.997709
    26  H    8.637380   7.346307   8.567333   8.818500   7.222805
    27  H   10.207843   8.857120   9.933201  10.127689   8.292219
    28  H    6.847250   5.764168   6.166754   6.619566   4.452388
    29  H   10.534819   9.132029   9.760024   9.770432   7.779777
    30  H    9.948388   8.752310   8.630777   8.716699   6.325058
    31  O    7.914937   7.418793   5.768818   6.267304   3.232960
    32  H    8.762981   8.331043   6.560981   7.167662   3.956360
    33  H    7.700040   7.274051   5.473363   5.832313   3.256806
    34  Cu   7.441159   6.649960   5.742067   6.216114   3.171916
    35  C    7.601402   7.727152   6.117862   7.626993   4.231047
    36  H    8.476006   8.608149   7.135582   8.659704   5.314788
    37  H    6.815839   6.849552   5.579693   7.029410   3.885578
    38  H    7.356756   7.721284   5.782704   7.406234   4.200598
    39  C    8.130038   8.058332   6.349765   7.687575   3.938736
    40  H    7.446883   7.358347   5.500317   6.765258   2.959371
    41  H    8.983105   9.008403   7.069044   8.441198   4.677212
    42  C    8.795515   8.431254   7.204619   8.348528   4.657455
    43  H    9.598722   9.273187   8.114451   9.323022   5.667653
    44  H    8.153538   7.657080   6.783857   7.836694   4.367586
    45  C    9.515300   9.008962   7.748739   8.695310   5.000887
    46  O    9.048752   8.426359   7.216240   7.958278   4.438597
    47  N   10.841172  10.351999   9.022866   9.982275   6.260228
    48  H   11.428873  10.878075   9.535121  10.382575   6.739491
    49  H   11.355889  10.942019   9.592339  10.660873   6.889264
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562592   0.000000
    23  H    6.899498   5.209018   0.000000
    24  H    5.571127   4.381098   1.774758   0.000000
    25  H    7.306740   6.077245   1.766686   1.772030   0.000000
    26  H    6.660068   5.351852   3.096616   2.534312   2.496792
    27  H    7.796353   6.043108   2.549108   3.091710   2.494448
    28  H    4.878722   3.515990   4.664003   3.801154   4.839255
    29  H    7.332344   4.978765   2.845214   3.884809   4.206001
    30  H    6.687569   4.154544   4.976877   5.445692   6.336440
    31  O    5.807690   4.452774   8.463597   8.044221   9.402334
    32  H    6.776551   5.324638   8.988335   8.695227   9.953450
    33  H    5.620476   4.560687   8.987755   8.492357   9.950217
    34  Cu   5.058100   3.280236   6.620639   6.178281   7.453131
    35  C    7.857024   7.327376   9.749526   8.940708   9.770802
    36  H    8.816483   8.203790  10.160305   9.426286  10.084702
    37  H    7.110556   6.706590   9.009942   8.081330   8.922825
    38  H    8.042123   7.788393  10.615139   9.712664  10.635695
    39  C    7.671685   6.746962   9.328983   8.722592   9.619753
    40  H    6.829634   5.990294   9.125240   8.451266   9.523087
    41  H    8.582746   7.620846  10.249793   9.731633  10.605071
    42  C    7.779391   6.431462   8.235475   7.844803   8.569068
    43  H    8.753462   7.397659   8.688956   8.379658   8.908872
    44  H    7.042788   5.718211   7.317262   6.829327   7.559220
    45  C    7.915085   6.210626   8.078402   7.935884   8.710455
    46  O    7.035064   5.202413   7.570479   7.425645   8.390151
    47  N    9.199451   7.376200   8.855067   8.918067   9.544619
    48  H    9.513877   7.549878   9.034287   9.238974   9.885327
    49  H    9.964944   8.220328   9.429733   9.491154   9.992394
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.754389   0.000000
    28  H    2.819243   3.886980   0.000000
    29  H    3.856120   2.816218   4.222766   0.000000
    30  H    5.409927   4.940317   4.250807   2.558276   0.000000
    31  O    7.802385   8.225683   5.174278   6.739391   4.495503
    32  H    8.276076   8.575416   5.721138   7.024106   4.687413
    33  H    8.463454   8.952611   5.806090   7.414607   5.159194
    34  Cu   5.788928   6.249027   3.222612   5.042630   3.236031
    35  C    7.361498   8.303971   5.181143   8.564316   7.549552
    36  H    7.613273   8.483268   5.734639   8.944691   8.099129
    37  H    6.536562   7.632641   4.405103   8.097839   7.305911
    38  H    8.267700   9.290172   5.979584   9.489504   8.341492
    39  C    7.293236   7.990435   4.935258   7.777492   6.438874
    40  H    7.322144   8.073869   4.721329   7.629711   6.089306
    41  H    8.283254   8.869109   5.968598   8.513312   7.015522
    42  C    6.248480   6.715156   4.193633   6.516084   5.401454
    43  H    6.528850   6.903319   4.846754   6.955128   6.082795
    44  H    5.213632   5.819389   3.155153   5.851341   5.026372
    45  C    6.611646   6.769518   4.566262   5.961044   4.439003
    46  O    6.503448   6.658428   4.259948   5.442236   3.543730
    47  N    7.501969   7.416508   5.743320   6.495062   4.988281
    48  H    8.006738   7.762243   6.291781   6.496285   4.788869
    49  H    7.858827   7.772734   6.271383   7.127382   5.855130
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976983   0.000000
    33  H    0.974851   1.634591   0.000000
    34  Cu   2.016103   2.569654   2.766462   0.000000
    35  C    5.447806   5.466695   6.047866   4.952540   0.000000
    36  H    6.354421   6.280592   7.013764   5.774961   1.095710
    37  H    5.537033   5.730129   6.119188   4.732096   1.097738
    38  H    5.705836   5.738886   6.163164   5.518072   1.095913
    39  C    4.224353   4.090274   4.928106   3.912910   1.541895
    40  H    3.304680   3.308902   3.923797   3.221458   2.176376
    41  H    4.546090   4.196827   5.213533   4.614584   2.173178
    42  C    4.399787   4.238377   5.278842   3.548582   2.569060
    43  H    5.445063   5.199076   6.332985   4.588085   2.817064
    44  H    4.516468   4.574907   5.374685   3.223773   2.778292
    45  C    3.686577   3.325760   4.640529   3.058325   3.910657
    46  O    2.599960   2.355270   3.574556   1.996649   4.564798
    47  N    4.587824   3.999673   5.516408   4.231854   4.777350
    48  H    4.598165   3.905607   5.488528   4.459591   5.698922
    49  H    5.492698   4.898235   6.407857   5.101983   4.749855
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773081   0.000000
    38  H    1.766354   1.773622   0.000000
    39  C    2.193307   2.198055   2.181447   0.000000
    40  H    3.094943   2.547075   2.507984   1.100451   0.000000
    41  H    2.534766   3.095770   2.505150   1.097358   1.762487
    42  C    2.836491   2.836240   3.521741   1.561357   2.189307
    43  H    2.643336   3.190400   3.816197   2.186611   3.089397
    44  H    3.133877   2.599917   3.788838   2.186843   2.553384
    45  C    4.256529   4.219795   4.716003   2.542927   2.743382
    46  O    5.139456   4.717802   5.255943   3.173353   2.898601
    47  N    4.899934   5.256675   5.551115   3.431752   3.810319
    48  H    5.879021   6.174224   6.414433   4.278186   4.494131
    49  H    4.646691   5.322619   5.539801   3.589609   4.214857
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.186215   0.000000
    43  H    2.517623   1.095359   0.000000
    44  H    3.086714   1.095916   1.764634   0.000000
    45  C    2.800690   1.515404   2.158211   2.132829   0.000000
    46  O    3.543921   2.466217   3.339436   2.704365   1.295388
    47  N    3.306010   2.464217   2.577805   3.245571   1.343795
    48  H    4.085316   3.401013   3.590763   4.105116   2.055831
    49  H    3.326660   2.649230   2.337162   3.518790   2.064274
                   46         47         48         49
    46  O    0.000000
    47  N    2.267682   0.000000
    48  H    2.491608   1.015990   0.000000
    49  H    3.196984   1.014045   1.738794   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.476452    0.188933    1.535945
      2          6           0        5.005280    0.991789    0.294573
      3          6           0        3.689767    0.508987   -0.250645
      4          6           0        2.437917    1.100711   -0.307221
      5          7           0        3.500896   -0.777791   -0.779481
      6          6           0        2.194083   -0.944800   -1.130639
      7          7           0        1.518044    0.188674   -0.862678
      8          6           0       -0.511013   -5.502039    1.132615
      9          6           0       -1.334806   -4.287769    1.635766
     10          6           0       -1.367852   -3.144976    0.659145
     11          6           0       -0.737312   -1.910226    0.658439
     12          7           0       -2.088699   -3.178060   -0.543893
     13          6           0       -1.875889   -2.024683   -1.240098
     14          7           0       -1.054607   -1.227433   -0.529690
     15          1           0        4.740013    0.244261    2.346705
     16          1           0        6.420069    0.598592    1.907392
     17          1           0        5.649699   -0.868553    1.300134
     18          1           0        4.896943    2.047268    0.564159
     19          1           0        5.774751    0.946824   -0.487507
     20          1           0        2.154755    2.091891    0.006462
     21          1           0        4.229591   -1.475819   -0.884172
     22          1           0        1.784653   -1.845578   -1.556807
     23          1           0       -0.928079   -5.925487    0.212174
     24          1           0        0.529264   -5.220213    0.939161
     25          1           0       -0.513378   -6.292173    1.889894
     26          1           0       -0.908371   -3.923885    2.574848
     27          1           0       -2.357350   -4.612469    1.864783
     28          1           0       -0.079167   -1.496984    1.404078
     29          1           0       -2.673579   -3.947371   -0.853439
     30          1           0       -2.320246   -1.798166   -2.195397
     31          8           0       -0.109671    2.114861   -2.300892
     32          1           0       -0.906341    2.664559   -2.433729
     33          1           0        0.643016    2.371787   -2.864616
     34         29           0       -0.401788    0.549588   -1.064259
     35          6           0       -0.558486    3.418695    2.969513
     36          1           0       -1.291060    3.585723    3.767020
     37          1           0        0.012384    2.515234    3.220298
     38          1           0        0.134159    4.267933    2.977497
     39          6           0       -1.243282    3.295270    1.593555
     40          1           0       -0.482153    3.169301    0.808822
     41          1           0       -1.781081    4.223679    1.363288
     42          6           0       -2.239928    2.094219    1.548745
     43          1           0       -3.028545    2.244730    2.293890
     44          1           0       -1.712829    1.170900    1.814604
     45          6           0       -2.840670    1.923120    0.168062
     46          8           0       -2.158638    1.470420   -0.835893
     47          7           0       -4.100401    2.337718   -0.048663
     48          1           0       -4.509882    2.282756   -0.976855
     49          1           0       -4.671115    2.715818    0.699410
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2079560      0.1893910      0.1281957
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2151.6820192501 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12851 LenP2D=   50364.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.59D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999599   -0.010027   -0.003133   -0.026295 Ang=  -3.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58887716     A.U. after   18 cycles
            NFock= 18  Conv=0.50D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12851 LenP2D=   50364.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000314439   -0.000441316   -0.000152310
      3        6           0.000415113   -0.000294157    0.001442817
      4        6          -0.000431164    0.000264263   -0.001837290
      5        7           0.000260355   -0.000080184    0.000068505
      6        6          -0.000549567    0.000440535   -0.001096714
      7        7           0.000534773    0.000587604    0.001806740
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000055383   -0.000666181   -0.000259410
     10        6          -0.000189920   -0.001498295    0.000987271
     11        6          -0.000237793    0.002329587   -0.000561223
     12        7           0.000284365    0.001873956   -0.001232122
     13        6           0.000596831   -0.002698044    0.000040631
     14        7          -0.000751965    0.001777715    0.001866386
     15        1          -0.000182420    0.000313516   -0.000092031
     16        1          -0.000684749    0.000203929    0.000056888
     17        1           0.000195365    0.000390450    0.000089490
     18        1          -0.000363255   -0.000205135   -0.000353651
     19        1          -0.000025254    0.000230251   -0.000429077
     20        1          -0.000278542   -0.000296401   -0.000092395
     21        1           0.000104975    0.000237979   -0.000108118
     22        1           0.000094431    0.000038604   -0.000285107
     23        1           0.000920538    0.000270717   -0.000772862
     24        1          -0.000540460    0.000817619   -0.000016537
     25        1           0.000048241   -0.000040826    0.000250068
     26        1          -0.000721439   -0.000155527    0.000960313
     27        1           0.000647268   -0.000954906    0.000250979
     28        1          -0.000428817    0.000116722    0.000335155
     29        1           0.000186249    0.000310198   -0.000180053
     30        1           0.000098047   -0.000291644   -0.000483281
     31        8           0.000896096   -0.000312323    0.001878653
     32        1          -0.000518349   -0.000257785   -0.000869018
     33        1          -0.000149659    0.001385485    0.000135059
     34       29          -0.000836531   -0.004519514   -0.000969161
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000140021   -0.000422574    0.000387916
     37        1           0.000217436    0.000312687    0.000096422
     38        1           0.000106748   -0.000120873    0.000030588
     39        6          -0.000037127    0.000730105   -0.000157658
     40        1           0.000134843    0.000281505   -0.000053809
     41        1          -0.000041238   -0.000530201    0.000030788
     42        6           0.001196550    0.000024735   -0.001007010
     43        1           0.000000693   -0.000131605    0.000261828
     44        1           0.000205362    0.000907670    0.000748460
     45        6          -0.001744581   -0.004283087   -0.000601852
     46        8           0.000066137    0.004337876   -0.001027074
     47        7           0.000442785    0.000471630    0.001200580
     48        1           0.000431921    0.000366678   -0.000211712
     49        1          -0.000134647   -0.000188967    0.000040798
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004519514 RMS     0.000934286

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002086210 RMS     0.000508432
 Search for a local minimum.
 Step number  10 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -1.67D-03 DEPred=-1.57D-03 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 5.28D-01 DXNew= 5.0454D+00 1.5828D+00
 Trust test= 1.06D+00 RLast= 5.28D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00135   0.00230   0.00230   0.00230   0.00256
     Eigenvalues ---    0.00400   0.00567   0.00654   0.00754   0.00869
     Eigenvalues ---    0.01267   0.01403   0.01476   0.01723   0.01885
     Eigenvalues ---    0.01903   0.01905   0.01957   0.02124   0.02158
     Eigenvalues ---    0.02260   0.02274   0.02297   0.02358   0.02441
     Eigenvalues ---    0.02640   0.03012   0.03138   0.03452   0.03567
     Eigenvalues ---    0.03663   0.04010   0.04064   0.04433   0.04773
     Eigenvalues ---    0.04903   0.05308   0.05328   0.05337   0.05350
     Eigenvalues ---    0.05395   0.05429   0.05478   0.05544   0.05555
     Eigenvalues ---    0.07668   0.08131   0.09157   0.09469   0.09530
     Eigenvalues ---    0.09888   0.12017   0.12296   0.12443   0.12720
     Eigenvalues ---    0.12921   0.13091   0.13817   0.15022   0.15883
     Eigenvalues ---    0.15936   0.15985   0.15991   0.15996   0.15998
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16005   0.16014
     Eigenvalues ---    0.16031   0.16045   0.16103   0.16277   0.18776
     Eigenvalues ---    0.21758   0.21866   0.22246   0.22383   0.22843
     Eigenvalues ---    0.22875   0.23518   0.24014   0.24312   0.24946
     Eigenvalues ---    0.24992   0.25274   0.27042   0.27351   0.27862
     Eigenvalues ---    0.28344   0.30322   0.31804   0.32071   0.32804
     Eigenvalues ---    0.33538   0.33624   0.33838   0.33860   0.33869
     Eigenvalues ---    0.33948   0.33955   0.33983   0.33990   0.34059
     Eigenvalues ---    0.34108   0.34169   0.34175   0.34190   0.34222
     Eigenvalues ---    0.34440   0.36180   0.36259   0.36382   0.36407
     Eigenvalues ---    0.39574   0.40086   0.42679   0.42956   0.44938
     Eigenvalues ---    0.45082   0.45144   0.45168   0.45345   0.45490
     Eigenvalues ---    0.50181   0.50759   0.51397   0.51723   0.53327
     Eigenvalues ---    0.53684   0.56310   0.698691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9
 RFO step:  Lambda=-2.06850351D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16466   -0.16466
 Iteration  1 RMS(Cart)=  0.10840116 RMS(Int)=  0.00433962
 Iteration  2 RMS(Cart)=  0.00842321 RMS(Int)=  0.00064751
 Iteration  3 RMS(Cart)=  0.00006838 RMS(Int)=  0.00064724
 Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00064724
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00064724
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00125   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25075   0.00107   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363  -0.00039   0.00000   0.00000   0.00000   3.45363
    X8        7.77063   0.00025   0.00000   0.00000   0.00000   7.77063
    Y8        4.32168  -0.00038   0.00000   0.00000   0.00000   4.32168
    Z8        4.84353   0.00013   0.00000   0.00000   0.00000   4.84353
   X35       -5.43846   0.00064   0.00000   0.00000   0.00000  -5.43846
   Y35       -6.71217  -0.00005   0.00000   0.00000   0.00000  -6.71217
   Z35        4.72044   0.00038   0.00000   0.00000   0.00000   4.72044
    R1        2.93217   0.00037  -0.00041   0.00079   0.00042   2.93259
    R2        2.07245  -0.00032  -0.00002  -0.00019  -0.00029   2.07216
    R3        2.06682   0.00070  -0.00043   0.00109   0.00082   2.06764
    R4        2.07345   0.00042  -0.00060   0.00100   0.00029   2.07374
    R5        2.84147  -0.00082   0.00055  -0.00121  -0.00081   2.84066
    R6        2.06875   0.00039  -0.00054   0.00074   0.00020   2.06895
    R7        2.07505   0.00045  -0.00059   0.00097   0.00038   2.07543
    R8        2.61880  -0.00050   0.00026  -0.00128  -0.00096   2.61784
    R9        2.65312   0.00022  -0.00029   0.00058   0.00022   2.65334
   R10        2.66345  -0.00046   0.00021  -0.00123  -0.00106   2.66239
   R11        2.03619   0.00039  -0.00037   0.00049   0.00011   2.03630
   R12        2.57652  -0.00048   0.00021   0.00011   0.00016   2.57668
   R13        1.91712   0.00024  -0.00018   0.00006  -0.00012   1.91700
   R14        2.54489   0.00017   0.00014   0.00009   0.00019   2.54508
   R15        2.03587   0.00016  -0.00012   0.00062   0.00050   2.03637
   R16        3.71111  -0.00014   0.00054  -0.00364  -0.00320   3.70791
   R17        2.93136   0.00150  -0.00192   0.00432   0.00284   2.93420
   R18        2.07049   0.00120  -0.00140   0.00313   0.00171   2.07220
   R19        2.06925   0.00091  -0.00130   0.00211   0.00070   2.06995
   R20        2.06818   0.00021  -0.00027   0.00039   0.00003   2.06821
   R21        2.84142   0.00011  -0.00027   0.00094   0.00081   2.84223
   R22        2.06675   0.00120  -0.00157   0.00286   0.00130   2.06805
   R23        2.07309   0.00111  -0.00134   0.00294   0.00160   2.07469
   R24        2.61997   0.00025  -0.00018   0.00074   0.00031   2.62029
   R25        2.65102   0.00107  -0.00065   0.00189   0.00137   2.65240
   R26        2.65809   0.00035   0.00049   0.00259   0.00307   2.66117
   R27        2.03521   0.00056  -0.00061   0.00101   0.00040   2.03561
   R28        2.57743   0.00022  -0.00050  -0.00014  -0.00040   2.57703
   R29        1.91762   0.00023  -0.00022   0.00023   0.00001   1.91763
   R30        2.54573   0.00082  -0.00087   0.00047  -0.00037   2.54536
   R31        2.03649   0.00056  -0.00061   0.00107   0.00046   2.03695
   R32        3.71741   0.00056   0.00332   0.01027   0.01358   3.73098
   R33        1.84623   0.00041  -0.00090   0.00026  -0.00064   1.84559
   R34        1.84220   0.00072  -0.00064  -0.00138  -0.00202   1.84018
   R35        3.80988  -0.00124   0.00381   0.00885   0.01266   3.82255
   R36        3.77312  -0.00168  -0.00689  -0.01521  -0.02158   3.75154
   R37        2.07059   0.00059  -0.00066   0.00064  -0.00011   2.07048
   R38        2.07442   0.00037  -0.00042   0.00038   0.00020   2.07462
   R39        2.07098  -0.00011  -0.00012  -0.00022  -0.00057   2.07040
   R40        2.91376   0.00017   0.00023   0.00120   0.00158   2.91534
   R41        2.07955   0.00020  -0.00031   0.00096   0.00065   2.08020
   R42        2.07371   0.00046  -0.00078   0.00010  -0.00068   2.07303
   R43        2.95054   0.00012  -0.00006   0.00274   0.00290   2.95344
   R44        2.06993   0.00026  -0.00060   0.00022  -0.00038   2.06955
   R45        2.07098   0.00115  -0.00105   0.00149   0.00044   2.07142
   R46        2.86370  -0.00053  -0.00008  -0.00158  -0.00157   2.86213
   R47        2.44793   0.00209   0.00097   0.00470   0.00538   2.45331
   R48        2.53940  -0.00053  -0.00012  -0.00020  -0.00032   2.53909
   R49        1.91994   0.00032  -0.00009   0.00022   0.00013   1.92007
   R50        1.91627   0.00018  -0.00005   0.00013   0.00008   1.91634
    A1        1.94060   0.00027  -0.00050   0.00103   0.00056   1.94116
    A2        1.91760  -0.00033   0.00017  -0.00085  -0.00078   1.91682
    A3        1.95486   0.00019  -0.00001   0.00103   0.00106   1.95592
    A4        1.88534  -0.00003   0.00013  -0.00087  -0.00081   1.88453
    A5        1.88971  -0.00012  -0.00019   0.00009   0.00002   1.88973
    A6        1.87314   0.00001   0.00044  -0.00054  -0.00013   1.87300
    A7        1.97102  -0.00063   0.00148  -0.00198  -0.00092   1.97010
    A8        1.90912   0.00026  -0.00038  -0.00037  -0.00060   1.90852
    A9        1.91329   0.00040  -0.00081   0.00276   0.00207   1.91536
   A10        1.88839   0.00017  -0.00049  -0.00053  -0.00091   1.88748
   A11        1.91949   0.00001  -0.00022   0.00116   0.00106   1.92055
   A12        1.85899  -0.00019   0.00036  -0.00105  -0.00075   1.85824
   A13        2.30234  -0.00038  -0.00016  -0.00289  -0.00287   2.29947
   A14        2.15144  -0.00004   0.00035   0.00235   0.00248   2.15393
   A15        1.82807   0.00043  -0.00027   0.00084   0.00059   1.82866
   A16        1.90641  -0.00038   0.00039  -0.00061  -0.00050   1.90592
   A17        2.23736   0.00017  -0.00017   0.00032   0.00021   2.23757
   A18        2.13941   0.00022  -0.00008   0.00030   0.00028   2.13969
   A19        1.91582  -0.00027   0.00021  -0.00043  -0.00039   1.91543
   A20        2.18079   0.00024   0.00002   0.00105   0.00106   2.18185
   A21        2.18657   0.00003  -0.00021  -0.00063  -0.00084   2.18574
   A22        1.90372  -0.00014   0.00013  -0.00078  -0.00084   1.90288
   A23        2.17554   0.00010   0.00003   0.00064   0.00061   2.17616
   A24        2.20392   0.00004  -0.00017   0.00023   0.00000   2.20392
   A25        1.87070   0.00037  -0.00043   0.00142   0.00084   1.87154
   A26        2.16465  -0.00031  -0.00037  -0.00391  -0.00393   2.16072
   A27        2.24594  -0.00004   0.00070   0.00380   0.00410   2.25003
   A28        1.95290   0.00031  -0.00013   0.00237   0.00212   1.95501
   A29        1.93945   0.00045  -0.00016   0.00347   0.00323   1.94267
   A30        1.91724  -0.00039   0.00111  -0.00244  -0.00141   1.91583
   A31        1.88881  -0.00020  -0.00063  -0.00067  -0.00121   1.88760
   A32        1.87700  -0.00006  -0.00041  -0.00162  -0.00195   1.87505
   A33        1.88611  -0.00014   0.00020  -0.00138  -0.00104   1.88507
   A34        1.97789  -0.00013   0.00111   0.00297   0.00413   1.98202
   A35        1.90910   0.00008  -0.00008   0.00131   0.00118   1.91028
   A36        1.90819   0.00035  -0.00074   0.00094   0.00023   1.90842
   A37        1.88957   0.00005  -0.00022  -0.00114  -0.00138   1.88818
   A38        1.91778  -0.00024  -0.00016  -0.00318  -0.00335   1.91443
   A39        1.85736  -0.00011   0.00003  -0.00116  -0.00113   1.85623
   A40        2.30126  -0.00007   0.00136   0.00110   0.00219   2.30345
   A41        2.15360  -0.00023  -0.00102  -0.00182  -0.00237   2.15123
   A42        1.82788   0.00030  -0.00015   0.00060   0.00019   1.82806
   A43        1.90726  -0.00040   0.00003  -0.00112  -0.00100   1.90626
   A44        2.23864   0.00018   0.00027   0.00128   0.00145   2.24009
   A45        2.13696   0.00023  -0.00035   0.00021  -0.00023   2.13672
   A46        1.91519  -0.00008   0.00012   0.00053   0.00049   1.91568
   A47        2.18418   0.00007  -0.00030   0.00005  -0.00025   2.18393
   A48        2.18379   0.00001   0.00019  -0.00043  -0.00023   2.18356
   A49        1.90328  -0.00031   0.00042  -0.00015   0.00002   1.90331
   A50        2.17232   0.00021   0.00054   0.00144   0.00204   2.17436
   A51        2.20738   0.00011  -0.00099  -0.00096  -0.00189   2.20549
   A52        1.87097   0.00051  -0.00042   0.00088   0.00041   1.87138
   A53        2.20580   0.00094  -0.00060   0.00263   0.00108   2.20687
   A54        2.20634  -0.00145   0.00101  -0.00362  -0.00171   2.20463
   A55        1.98525   0.00015   0.00004  -0.00053  -0.00075   1.98450
   A56        1.98458   0.00190   0.00172   0.00023   0.00170   1.98628
   A57        2.30661  -0.00207  -0.00156  -0.00435  -0.00616   2.30044
   A58        1.70168  -0.00028  -0.00009  -0.00493  -0.00604   1.69564
   A59        1.63484  -0.00049  -0.00264  -0.01097  -0.01173   1.62311
   A60        2.77402   0.00124   0.01320   0.05979   0.07097   2.84498
   A61        2.72906   0.00090   0.00398   0.02093   0.02497   2.75403
   A62        1.66446  -0.00045  -0.00587  -0.02082  -0.02669   1.63777
   A63        1.40969   0.00050   0.00172   0.00610   0.01020   1.41989
   A64        1.88270   0.00005   0.00054   0.00052   0.00097   1.88367
   A65        1.87458  -0.00002   0.00003   0.00033   0.00057   1.87515
   A66        1.94419  -0.00003  -0.00007  -0.00088  -0.00095   1.94325
   A67        1.88328   0.00011  -0.00017   0.00118   0.00101   1.88429
   A68        1.94868  -0.00015  -0.00015  -0.00071  -0.00104   1.94764
   A69        1.92755   0.00004  -0.00017  -0.00032  -0.00041   1.92713
   A70        1.91595   0.00005  -0.00020  -0.00019  -0.00042   1.91553
   A71        1.91473  -0.00014   0.00063  -0.00161  -0.00128   1.91345
   A72        1.95054   0.00017  -0.00137   0.00134   0.00046   1.95100
   A73        1.86103   0.00016  -0.00048   0.00076   0.00035   1.86138
   A74        1.91025  -0.00014   0.00093   0.00096   0.00175   1.91201
   A75        1.90917  -0.00010   0.00054  -0.00129  -0.00087   1.90830
   A76        1.91170   0.00016  -0.00041   0.00064   0.00023   1.91193
   A77        1.91146  -0.00015  -0.00049  -0.00022  -0.00048   1.91098
   A78        1.94555  -0.00033  -0.00008  -0.00577  -0.00626   1.93929
   A79        1.87236  -0.00011   0.00034   0.00013   0.00042   1.87278
   A80        1.92826   0.00009  -0.00063   0.00088   0.00029   1.92856
   A81        1.89290   0.00035   0.00130   0.00459   0.00609   1.89899
   A82        2.13751  -0.00156   0.00178  -0.00268  -0.00025   2.13725
   A83        2.07571   0.00064   0.00055   0.00424   0.00423   2.07994
   A84        2.06735   0.00097  -0.00253   0.00065  -0.00234   2.06501
   A85        2.10421  -0.00042  -0.00035  -0.00256  -0.00298   2.10123
   A86        2.12194   0.00023   0.00097   0.00306   0.00396   2.12590
   A87        2.05703   0.00019  -0.00050  -0.00050  -0.00107   2.05596
   A88        2.71337   0.00057  -0.01096   0.01392   0.00733   2.72070
   A89        2.45535   0.00091  -0.01023  -0.03973  -0.04963   2.40572
    D1       -1.02732  -0.00012   0.00100   0.00221   0.00309  -1.02422
    D2        1.07670  -0.00013   0.00109  -0.00002   0.00091   1.07762
    D3        3.10904   0.00001   0.00083   0.00007   0.00085   3.10989
    D4       -3.11355  -0.00004   0.00105   0.00320   0.00425  -3.10930
    D5       -1.00953  -0.00005   0.00114   0.00096   0.00207  -1.00746
    D6        1.02280   0.00009   0.00088   0.00106   0.00201   1.02481
    D7        1.08957   0.00005   0.00039   0.00378   0.00426   1.09382
    D8       -3.08960   0.00004   0.00047   0.00155   0.00208  -3.08753
    D9       -1.05726   0.00018   0.00022   0.00164   0.00201  -1.05525
   D10        1.97198  -0.00005  -0.00713  -0.02997  -0.03711   1.93487
   D11       -1.10513  -0.00033  -0.00522  -0.03722  -0.04237  -1.14749
   D12       -0.14383  -0.00010  -0.00726  -0.02787  -0.03513  -0.17896
   D13        3.06225  -0.00038  -0.00536  -0.03512  -0.04039   3.02186
   D14       -2.16783   0.00003  -0.00729  -0.02694  -0.03430  -2.20213
   D15        1.03825  -0.00025  -0.00539  -0.03419  -0.03956   0.99869
   D16       -3.08903   0.00033  -0.00235   0.00755   0.00538  -3.08366
   D17        0.05325  -0.00016   0.00508   0.00193   0.00703   0.06028
   D18       -0.00318   0.00056  -0.00399   0.01389   0.00999   0.00681
   D19        3.13909   0.00007   0.00345   0.00827   0.01165  -3.13244
   D20        3.08869   0.00006   0.00142   0.01482   0.01612   3.10481
   D21       -0.05393  -0.00007  -0.00079  -0.00059  -0.00143  -0.05536
   D22       -0.00329  -0.00013   0.00289   0.00938   0.01220   0.00891
   D23        3.13727  -0.00026   0.00068  -0.00602  -0.00535   3.13192
   D24        0.00855  -0.00080   0.00372  -0.03235  -0.02872  -0.02017
   D25        3.08893  -0.00046   0.00191  -0.01116  -0.00950   3.07943
   D26       -3.13368  -0.00034  -0.00321  -0.02711  -0.03027   3.11924
   D27       -0.05330   0.00001  -0.00502  -0.00592  -0.01104  -0.06435
   D28        0.00883  -0.00038  -0.00066  -0.03022  -0.03083  -0.02200
   D29       -3.13631  -0.00006  -0.00080  -0.00492  -0.00565   3.14122
   D30       -3.13172  -0.00025   0.00156  -0.01475  -0.01324   3.13822
   D31        0.00632   0.00007   0.00142   0.01054   0.01195   0.01826
   D32       -0.01054   0.00071  -0.00184   0.03791   0.03612   0.02558
   D33       -3.08713   0.00035   0.00012   0.01579   0.01597  -3.07116
   D34        3.13468   0.00039  -0.00169   0.01210   0.01043  -3.13808
   D35        0.05809   0.00003   0.00027  -0.01003  -0.00972   0.04837
   D36       -2.42761  -0.00014   0.00908   0.03712   0.04542  -2.38219
   D37        1.07834  -0.00075   0.00603   0.02181   0.02645   1.10480
   D38       -0.20785   0.00000   0.01493   0.07521   0.09275  -0.11510
   D39        0.63903   0.00030   0.00683   0.06288   0.06881   0.70784
   D40       -2.13820  -0.00031   0.00377   0.04756   0.04984  -2.08836
   D41        2.85879   0.00044   0.01267   0.10096   0.11614   2.97493
   D42       -1.07158  -0.00007  -0.00186  -0.00138  -0.00326  -1.07484
   D43        3.10155  -0.00011  -0.00226  -0.00284  -0.00511   3.09644
   D44        1.07407  -0.00021  -0.00184  -0.00271  -0.00454   1.06953
   D45        1.04197   0.00021  -0.00287   0.00185  -0.00107   1.04090
   D46       -1.06808   0.00017  -0.00327   0.00039  -0.00291  -1.07100
   D47       -3.09557   0.00007  -0.00285   0.00052  -0.00235  -3.09791
   D48        3.12819   0.00006  -0.00200   0.00075  -0.00124   3.12696
   D49        1.01814   0.00003  -0.00240  -0.00071  -0.00308   1.01506
   D50       -1.00934  -0.00008  -0.00198  -0.00058  -0.00252  -1.01186
   D51       -1.85423   0.00016  -0.00583  -0.03372  -0.03947  -1.89370
   D52        1.25015  -0.00010  -0.00055  -0.03872  -0.03923   1.21092
   D53        0.26681   0.00021  -0.00536  -0.03093  -0.03626   0.23056
   D54       -2.91199  -0.00005  -0.00008  -0.03593  -0.03602  -2.94801
   D55        2.28860  -0.00003  -0.00553  -0.03468  -0.04018   2.24843
   D56       -0.89020  -0.00029  -0.00025  -0.03968  -0.03994  -0.93014
   D57        3.09221   0.00058   0.00017   0.02313   0.02318   3.11539
   D58       -0.02215   0.00007   0.00372   0.00801   0.01176  -0.01039
   D59       -0.01726   0.00081  -0.00435   0.02749   0.02302   0.00576
   D60       -3.13162   0.00030  -0.00080   0.01238   0.01160  -3.12002
   D61       -3.09398  -0.00081   0.00186  -0.03247  -0.03049  -3.12447
   D62        0.03878  -0.00014  -0.00186  -0.01461  -0.01642   0.02237
   D63        0.01896  -0.00102   0.00600  -0.03630  -0.03025  -0.01130
   D64       -3.13147  -0.00035   0.00227  -0.01844  -0.01618   3.13554
   D65        0.00964  -0.00031   0.00121  -0.00924  -0.00791   0.00173
   D66       -3.11919  -0.00030   0.00468  -0.00041   0.00451  -3.11468
   D67        3.12590   0.00016  -0.00209   0.00485   0.00273   3.12863
   D68       -0.00293   0.00017   0.00138   0.01368   0.01515   0.01222
   D69       -0.01368   0.00087  -0.00548   0.03201   0.02653   0.01286
   D70       -3.13474   0.00049  -0.00220   0.01515   0.01285  -3.12189
   D71        3.13675   0.00020  -0.00176   0.01416   0.01247  -3.13397
   D72        0.01568  -0.00018   0.00152  -0.00271  -0.00122   0.01446
   D73        0.00251  -0.00034   0.00261  -0.01392  -0.01138  -0.00887
   D74        3.13134  -0.00033  -0.00085  -0.02270  -0.02376   3.10758
   D75        3.12306   0.00005  -0.00075   0.00341   0.00266   3.12572
   D76       -0.03130   0.00007  -0.00421  -0.00537  -0.00971  -0.04101
   D77        0.93519  -0.00001  -0.01628  -0.09728  -0.11521   0.81999
   D78        2.98600  -0.00094  -0.01856  -0.11335  -0.13196   2.85404
   D79       -1.91472  -0.00102  -0.02836  -0.15316  -0.18020  -2.09492
   D80       -2.19125  -0.00002  -0.01218  -0.08684  -0.10051  -2.29175
   D81       -0.14044  -0.00095  -0.01445  -0.10290  -0.11725  -0.25770
   D82        1.24202  -0.00103  -0.02426  -0.14271  -0.16550   1.07652
   D83       -2.90745  -0.00081   0.01234  -0.02289  -0.00939  -2.91684
   D84        1.31256   0.00009   0.01423  -0.00739   0.00703   1.31959
   D85       -0.12281   0.00050   0.02635   0.04121   0.06624  -0.05657
   D86        0.36902  -0.00074   0.01036   0.02349   0.03498   0.40400
   D87       -1.69416   0.00017   0.01224   0.03898   0.05140  -1.64276
   D88       -3.12953   0.00057   0.02437   0.08758   0.11061  -3.01892
   D89       -0.29484   0.00001   0.01146  -0.02875  -0.01275  -0.30759
   D90        2.88949   0.00058   0.01502  -0.03340  -0.01545   2.87404
   D91        1.55345  -0.00098   0.00346  -0.03411  -0.03121   1.52224
   D92       -1.54540  -0.00041   0.00702  -0.03876  -0.03390  -1.57931
   D93       -1.99821  -0.00010   0.00717  -0.01465  -0.00764  -2.00585
   D94        1.18613   0.00047   0.01073  -0.01930  -0.01034   1.17579
   D95        3.10171   0.00008  -0.00348   0.00154  -0.00184   3.09987
   D96        1.06212  -0.00005  -0.00315   0.00167  -0.00127   1.06085
   D97       -1.05857   0.00005  -0.00336   0.00352   0.00040  -1.05817
   D98       -1.07535   0.00003  -0.00294   0.00110  -0.00197  -1.07733
   D99       -3.11494  -0.00011  -0.00261   0.00123  -0.00140  -3.11635
   D100       1.04755   0.00000  -0.00282   0.00308   0.00027   1.04782
   D101       1.02012   0.00010  -0.00336   0.00191  -0.00167   1.01845
   D102      -1.01947  -0.00004  -0.00303   0.00204  -0.00110  -1.02057
   D103      -3.14016   0.00007  -0.00324   0.00388   0.00057  -3.13959
   D104       1.06741  -0.00015   0.00823   0.00987   0.01799   1.08540
   D105      -0.98152  -0.00002   0.00834   0.00947   0.01763  -0.96389
   D106      -3.07632  -0.00014   0.00709   0.00755   0.01433  -3.06199
   D107      -3.08959  -0.00007   0.00771   0.01118   0.01897  -3.07061
   D108       1.14467   0.00006   0.00782   0.01077   0.01861   1.16328
   D109      -0.95013  -0.00006   0.00657   0.00885   0.01531  -0.93482
   D110      -1.05649  -0.00002   0.00796   0.01191   0.01990  -1.03659
   D111      -3.10542   0.00012   0.00808   0.01150   0.01954  -3.08589
   D112       1.08296  -0.00001   0.00682   0.00958   0.01624   1.09920
   D113       1.25809   0.00013  -0.00366   0.02063   0.01758   1.27567
   D114      -1.80450  -0.00054  -0.00015  -0.01261  -0.01292  -1.81743
   D115      -2.89517   0.00018  -0.00468   0.01810   0.01379  -2.88138
   D116       0.32541  -0.00049  -0.00117  -0.01514  -0.01670   0.30871
   D117      -0.84762   0.00030  -0.00385   0.02148   0.01810  -0.82952
   D118       2.37297  -0.00037  -0.00034  -0.01176  -0.01240   2.36057
   D119       3.08177   0.00060  -0.01057   0.01020   0.00003   3.08180
   D120      -0.05654   0.00039  -0.00293   0.01461   0.01208  -0.04447
   D121       0.01597   0.00007  -0.00734  -0.02153  -0.02928  -0.01331
   D122      -3.12234  -0.00014   0.00030  -0.01713  -0.01723  -3.13958
         Item               Value     Threshold  Converged?
 Maximum Force            0.002084     0.000450     NO 
 RMS     Force            0.000503     0.000300     NO 
 Maximum Displacement     0.579115     0.001800     NO 
 RMS     Displacement     0.111074     0.001200     NO 
 Predicted change in Energy=-6.256739D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062099    3.307755    1.827580
      2          6           0       -4.182839    2.634514    0.434583
      3          6           0       -2.906126    1.976725   -0.009222
      4          6           0       -2.563120    0.644511   -0.172342
      5          7           0       -1.729250    2.687090   -0.295246
      6          6           0       -0.733852    1.815642   -0.625324
      7          7           0       -1.205813    0.557150   -0.539786
      8          6           0        4.112039    2.286934    2.563085
      9          6           0        3.489321    0.904565    2.898026
     10          6           0        2.826663    0.242647    1.721209
     11          6           0        1.493680    0.015570    1.414226
     12          7           0        3.537573   -0.263926    0.622096
     13          6           0        2.667143   -0.782464   -0.290680
     14          7           0        1.408478   -0.620738    0.160847
     15          1           0       -3.774906    2.580486    2.596345
     16          1           0       -5.024901    3.740705    2.115201
     17          1           0       -3.324709    4.120458    1.830155
     18          1           0       -4.966411    1.870573    0.467579
     19          1           0       -4.502395    3.376373   -0.309545
     20          1           0       -3.189434   -0.224267   -0.053595
     21          1           0       -1.639952    3.697396   -0.275736
     22          1           0        0.270632    2.103347   -0.888871
     23          1           0        4.901059    2.209623    1.805511
     24          1           0        3.353581    2.986643    2.195676
     25          1           0        4.562367    2.717837    3.462723
     26          1           0        2.741911    1.023453    3.688520
     27          1           0        4.266711    0.244349    3.304369
     28          1           0        0.621558    0.274015    1.991254
     29          1           0        4.547461   -0.250840    0.523571
     30          1           0        2.958663   -1.249746   -1.217257
     31          8           0       -1.423915   -1.704889   -2.326521
     32          1           0       -1.325264   -2.644800   -2.572828
     33          1           0       -1.969625   -1.192247   -2.949139
     34         29           0       -0.247434   -1.137819   -0.781834
     35          6           0       -2.877911   -3.551928    2.497947
     36          1           0       -2.668310   -4.324832    3.245702
     37          1           0       -2.590786   -2.582081    2.924810
     38          1           0       -3.960819   -3.540741    2.331977
     39          6           0       -2.133745   -3.833094    1.176138
     40          1           0       -2.395782   -3.066106    0.431282
     41          1           0       -2.462903   -4.795555    0.765371
     42          6           0       -0.584053   -3.859017    1.377176
     43          1           0       -0.317088   -4.669927    2.063126
     44          1           0       -0.259582   -2.920046    1.840421
     45          6           0        0.134972   -4.024864    0.054513
     46          8           0        0.217554   -3.067479   -0.818419
     47          7           0        0.662979   -5.220082   -0.258533
     48          1           0        1.103661   -5.366559   -1.162257
     49          1           0        0.626734   -6.004862    0.382697
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551861   0.000000
     3  C    2.545930   1.503212   0.000000
     4  C    3.652328   2.636657   1.385299   0.000000
     5  N    3.214623   2.560374   1.404089   2.209654   0.000000
     6  C    4.395494   3.699928   2.263692   2.218774   1.363521
     7  N    4.618293   3.758660   2.277665   1.408875   2.206906
     8  C    8.270403   8.570667   7.481152   7.398503   6.515430
     9  C    7.996570   8.241561   7.106572   6.791673   6.372430
    10  C    7.540640   7.517284   6.234284   5.726848   5.549571
    11  C    6.471169   6.327831   5.023010   4.401180   4.521790
    12  N    8.483225   8.248689   6.851301   6.218909   6.106507
    13  C    8.154730   7.689214   6.225245   5.422722   5.600544
    14  N    6.938175   6.475680   5.039002   4.181562   4.582039
    15  H    1.096540   2.200579   2.812168   3.589158   3.543638
    16  H    1.094147   2.181102   3.480519   4.569424   4.216832
    17  H    1.097377   2.211795   2.855540   4.083162   3.019496
    18  H    2.175517   1.094842   2.117400   2.772821   3.424590
    19  H    2.183088   1.098269   2.144127   3.353011   2.857560
    20  H    4.095796   3.065583   2.219594   1.077565   3.265966
    21  H    3.231494   2.846146   2.152890   3.191087   1.014433
    22  H    5.253786   4.676225   3.298728   3.266767   2.166258
    23  H    9.030204   9.196585   8.018705   7.878797   6.971524
    24  H    7.431751   7.747456   6.713080   6.789730   5.668297
    25  H    8.797904   9.255010   8.269344   8.263470   7.328555
    26  H    7.414559   7.818938   6.817796   6.572153   6.215252
    27  H    8.996358   9.238153   8.088919   7.674258   7.407818
    28  H    5.582742   5.574712   4.398372   3.867891   4.071524
    29  H    9.406836   9.195179   7.797555   7.200437   6.978466
    30  H    8.906905   8.295608   6.801853   5.930442   6.190744
    31  O    7.024470   5.836590   4.595771   3.384961   4.848587
    32  H    7.892197   6.714270   5.516311   4.256077   5.812025
    33  H    6.888071   5.567046   4.422955   3.381793   4.706398
    34  Cu   6.412787   5.585479   4.167248   2.985059   4.130675
    35  C    6.993351   6.650743   6.070643   4.983938   6.931573
    36  H    7.887338   7.656937   7.096528   6.032284   7.911207
    37  H    6.169185   5.995726   5.430533   4.472584   6.234995
    38  H    6.867793   6.463991   6.085723   5.073610   7.118152
    39  C    7.425271   6.824855   5.979602   4.695924   6.696371
    40  H    6.734417   5.974166   5.087694   3.763116   5.837068
    41  H    8.327626   7.633711   6.830829   5.521202   7.592966
    42  C    7.978866   7.483696   6.431952   5.157468   6.852736
    43  H    8.816122   8.423245   7.428036   6.187506   7.853777
    44  H    7.296904   6.944168   5.865470   4.697187   6.177457
    45  C    8.632873   7.945771   6.728404   5.397613   6.974811
    46  O    8.121598   7.310691   5.988002   4.682780   6.097444
    47  N    9.970067   9.255109   8.037082   6.693922   8.261203
    48  H   10.529384   9.721839   8.445809   7.110427   8.581279
    49  H   10.526048   9.888049   8.737301   7.395769   9.031074
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346799   0.000000
     8  C    5.819856   6.395273   0.000000
     9  C    5.574876   5.829539   1.552710   0.000000
    10  C    4.545085   4.633776   2.557353   1.504044   0.000000
    11  C    3.515952   3.376201   3.651682   2.640939   1.386596
    12  N    4.911795   4.952155   3.256430   2.558818   1.403587
    13  C    4.292891   4.105655   4.433160   3.699985   2.263625
    14  N    3.338202   2.951749   4.640534   3.761463   2.278468
    15  H    4.495792   4.530944   7.892476   7.461147   7.057767
    16  H    5.443293   5.636437   9.262706   9.008245   8.604575
    17  H    4.249010   4.775302   7.694427   7.610080   7.272459
    18  H    4.371728   4.108767   9.326454   8.850969   8.059388
    19  H    4.091150   4.343787   9.145892   8.959122   8.225527
    20  H    3.243144   2.186721   8.152586   7.388647   6.289783
    21  H    2.117600   3.181092   6.567626   6.646963   5.989469
    22  H    1.077599   2.166212   5.167795   5.112497   4.099758
    23  H    6.149504   6.747219   1.096562   2.211283   2.859934
    24  H    5.102587   5.845790   1.095372   2.201538   2.834127
    25  H    6.751002   7.345785   1.094450   2.181346   3.488855
    26  H    5.596225   5.803493   2.177209   1.094367   2.118290
    27  H    6.551113   6.695065   2.178435   1.097878   2.140125
    28  H    3.325692   3.134584   4.069680   3.073092   2.221801
    29  H    5.786413   5.906245   3.284739   2.844759   2.153836
    30  H    4.835458   4.589847   5.303713   4.675276   3.298370
    31  O    3.970441   2.890815   8.395814   7.631843   6.184208
    32  H    4.902865   3.794734   8.959010   8.106075   6.634350
    33  H    3.996830   3.073887   8.914929   8.269586   6.846565
    34  Cu   2.997337   1.962140   6.474753   5.628147   4.197736
    35  C    6.569827   5.376640   9.108016   7.782161   6.895237
    36  H    7.512149   6.348430   9.494975   8.086031   7.306208
    37  H    5.949085   4.876099   8.292527   7.008931   6.227077
    38  H    6.917354   5.712250   9.959229   8.694006   7.794677
    39  C    6.092059   4.804133   8.853710   7.551766   6.443168
    40  H    5.264018   3.935350   8.692028   7.515682   6.315512
    41  H    6.973635   5.651121   9.829715   8.512847   7.367267
    42  C    6.019485   4.854262   7.825112   6.449579   5.345558
    43  H    7.033069   5.906548   8.262266   6.801526   5.842384
    44  H    5.360184   4.318753   6.837102   5.458979   4.420605
    45  C    5.943783   4.811003   7.870756   6.605792   5.313636
    46  O    4.978688   3.904042   7.434469   6.347720   4.920782
    47  N    7.182415   6.078478   8.729996   7.447373   6.200187
    48  H    7.432951   6.388385   9.027983   7.842465   6.538066
    49  H    8.001724   6.875260   9.255016   7.890593   6.757416
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209770   0.000000
    13  C    2.218238   1.363705   0.000000
    14  N    1.408228   2.207512   1.346948   0.000000
    15  H    5.977809   8.090778   7.819485   6.561018   0.000000
    16  H    7.540550   9.569869   9.242016   8.014366   1.772031
    17  H    6.343498   8.232443   8.027382   6.904244   1.777987
    18  H    6.787485   8.769133   8.116940   6.851272   2.540729
    19  H    7.086557   8.874728   8.288459   7.150984   3.099496
    20  H    4.913611   6.760973   5.887894   4.619954   3.902768
    21  H    5.121667   6.580649   6.214535   5.303755   3.748915
    22  H    3.340496   4.308120   3.798553   3.133247   5.361042
    23  H    4.071512   3.062353   4.282170   4.786856   8.719824
    24  H    3.591264   3.616103   4.567202   4.575714   7.151282
    25  H    4.573340   4.243852   5.471017   5.656456   8.383293
    26  H    2.783222   3.419558   4.370465   4.114108   6.788674
    27  H    3.363731   2.825699   4.066613   4.335851   8.403954
    28  H    1.077197   3.266055   3.241573   2.184083   5.001483
    29  H    3.192149   1.014767   2.116890   3.181447   9.031865
    30  H    3.266787   2.165686   1.077905   2.167462   8.634535
    31  O    5.046338   5.948704   4.661789   3.922350   6.937306
    32  H    5.560630   6.286754   4.961432   4.363845   7.747562
    33  H    5.700198   6.629082   5.360498   4.627117   6.945859
    34  Cu   3.030587   4.130495   2.976957   1.974352   6.138480
    35  C    5.745633   7.449041   6.796617   5.694475   6.198450
    36  H    6.286140   7.866845   7.315834   6.313228   7.023506
    37  H    5.070750   6.945006   6.420577   5.242181   5.306800
    38  H    6.575802   8.359850   7.643056   6.486107   6.129754
    39  C    5.294063   6.723821   5.874217   4.888495   6.770850
    40  H    5.058736   6.564550   5.600844   4.530491   6.202700
    41  H    6.262786   7.520765   6.598297   5.725569   7.712315
    42  C    4.396677   5.521107   4.776735   3.992003   7.289384
    43  H    5.064961   6.028915   5.436764   4.795015   8.050423
    44  H    3.445782   4.791417   4.204351   3.300032   6.571513
    45  C    4.474373   5.103381   4.128463   3.636097   8.085711
    46  O    4.014771   4.577938   3.391208   2.892024   7.713615
    47  N    5.558798   5.796747   4.869308   4.678206   9.417750
    48  H    5.979773   5.928297   4.921183   4.936226  10.054005
    49  H    6.169379   6.441168   5.647136   5.445101   9.898630
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765253   0.000000
    18  H    2.493085   3.100609   0.000000
    19  H    2.507019   2.553218   1.756891   0.000000
    20  H    4.877870   4.737451   2.796001   3.841091   0.000000
    21  H    4.144434   2.729865   3.867186   2.880586   4.222521
    22  H    6.304606   4.938452   5.414865   4.973731   4.252944
    23  H   10.048124   8.444830   9.963532   9.708744   8.650791
    24  H    8.412731   6.783708   8.570542   8.254961   7.627595
    25  H    9.735388   8.175487  10.024288   9.840406   9.006159
    26  H    8.377479   7.060370   8.397041   8.602367   7.123277
    27  H    9.998634   8.650271   9.795026   9.988352   8.190826
    28  H    6.626899   5.513083   6.007993   6.416634   4.353545
    29  H   10.492656   9.098706   9.747681   9.785225   7.758439
    30  H    9.987351   8.809459   8.682273   8.825661   6.340727
    31  O    7.896233   7.404434   5.756753   6.274110   3.236587
    32  H    8.742975   8.315813   6.549093   7.174338   3.959880
    33  H    7.701706   7.273427   5.480471   5.852749   3.287719
    34  Cu   7.417344   6.628844   5.734126   6.221388   3.165482
    35  C    7.611738   7.714343   6.155303   7.649988   4.204848
    36  H    8.478469   8.588222   7.168143   8.678260   5.288815
    37  H    6.823342   6.830881   5.613172   7.044037   3.845590
    38  H    7.361978   7.703923   5.811155   7.424110   4.157522
    39  C    8.161069   8.068774   6.407642   7.732669   3.956053
    40  H    7.488693   7.380138   5.565991   6.818517   2.990157
    41  H    9.014079   9.020630   7.126956   8.490900   4.700557
    42  C    8.832983   8.449166   7.270532   8.399363   4.695373
    43  H    9.638721   9.293595   8.181694   9.374929   5.700419
    44  H    8.194472   7.678789   6.854850   7.891052   4.408918
    45  C    9.548550   9.025994   7.807107   8.741626   5.050536
    46  O    9.079693   8.439727   7.274039   8.003755   4.502930
    47  N   10.875767  10.368701   9.082657  10.029094   6.311993
    48  H   11.456145  10.888915   9.585312  10.420836   6.789916
    49  H   11.398185  10.964995   9.659863  10.714230   6.940373
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562667   0.000000
    23  H    7.023524   5.358343   0.000000
    24  H    5.616798   4.449631   1.775014   0.000000
    25  H    7.307830   6.142716   1.766167   1.771674   0.000000
    26  H    6.485832   5.312805   3.100749   2.541031   2.497195
    27  H    7.722005   6.083402   2.551720   3.095672   2.496124
    28  H    4.687559   3.429974   4.700554   3.855398   4.864922
    29  H    7.383193   5.082170   2.796834   3.834394   4.177545
    30  H    6.819673   4.310055   4.987711   5.454453   6.341593
    31  O    5.782481   4.409194   8.508960   8.079926   9.429286
    32  H    6.752712   5.284647   9.027866   8.737469   9.992495
    33  H    5.582507   4.486022   9.021403   8.501104   9.953274
    34  Cu   5.057129   3.284053   6.663835   6.232500   7.484420
    35  C    7.859934   7.305204   9.705015   9.037465   9.777448
    36  H    8.821235   8.188624  10.102901   9.530131  10.095989
    37  H    7.111920   6.684691   8.963313   8.177886   8.918861
    38  H    8.035996   7.754662  10.577180   9.804375  10.634524
    39  C    7.685054   6.729533   9.295106   8.812435   9.642670
    40  H    6.842230   5.964546   9.108551   8.532527   9.542508
    41  H    8.596010   7.602867  10.216768   9.820381  10.633965
    42  C    7.806819   6.435468   8.191356   7.939645   8.607564
    43  H    8.788193   7.411945   8.638497   8.492022   8.963649
    44  H    7.083367   5.741484   7.276465   6.933263   7.593997
    45  C    7.930494   6.201883   8.040548   8.006576   8.756812
    46  O    7.036219   5.171578   7.527817   7.454651   8.406870
    47  N    9.210060   7.360970   8.798984   8.978464   9.594975
    48  H    9.511499   7.521181   8.979221   9.279754   9.935318
    49  H    9.985250   8.215031   9.368672   9.569208  10.052922
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.754877   0.000000
    28  H    2.817493   3.874571   0.000000
    29  H    3.860147   2.838462   4.224013   0.000000
    30  H    5.411198   4.938462   4.251876   2.559800   0.000000
    31  O    7.808884   8.239520   5.171383   6.774556   4.543634
    32  H    8.318802   8.611551   5.756773   7.057452   4.704867
    33  H    8.436019   8.947741   5.768157   7.444351   5.224054
    34  Cu   5.795804   6.243793   3.230857   5.047953   3.237465
    35  C    7.343975   8.130662   5.209689   8.362505   7.291665
    36  H    7.620415   8.305142   5.791914   8.722084   7.812617
    37  H    6.482343   7.426846   4.398631   7.883856   7.051823
    38  H    8.221841   9.108497   5.972155   9.299710   8.107093
    39  C    7.325990   7.881672   5.012429   7.609001   6.191497
    40  H    7.330073   7.975121   4.763849   7.492853   5.889560
    41  H    8.336411   8.782645   6.059475   8.358116   6.774729
    42  C    6.343726   6.639398   4.348856   6.330878   5.107858
    43  H    6.664379   6.833887   5.032771   6.749992   5.760997
    44  H    5.289198   5.713482   3.316804   5.653885   4.743037
    45  C    6.744453   6.771929   4.740053   5.825232   4.158354
    46  O    6.589431   6.660425   4.384411   5.336899   3.313141
    47  N    7.673520   7.452595   5.937033   6.355647   4.685390
    48  H    8.188171   7.838235   6.480211   6.393149   4.515773
    49  H    8.049823   7.799887   6.481649   6.964245   5.532528
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976643   0.000000
    33  H    0.973784   1.633010   0.000000
    34  Cu   2.022804   2.576891   2.768775   0.000000
    35  C    5.366671   5.380182   6.005317   4.848123   0.000000
    36  H    6.281901   6.203351   6.976912   5.677916   1.095650
    37  H    5.450461   5.641763   6.068011   4.616968   1.097842
    38  H    5.613185   5.639679   6.113139   5.409166   1.095610
    39  C    4.159535   4.015025   4.900910   3.828358   1.542731
    40  H    3.225355   3.216859   3.888471   3.131347   2.177057
    41  H    4.493496   4.130804   5.198533   4.547656   2.172708
    42  C    4.366121   4.198362   5.267682   3.489922   2.571423
    43  H    5.411609   5.158452   6.320438   4.535905   2.827862
    44  H    4.493960   4.548428   5.371166   3.170599   2.772591
    45  C    3.671748   3.307535   4.634110   3.029974   3.907877
    46  O    2.612555   2.374214   3.583325   1.985231   4.562332
    47  N    4.581297   3.992636   5.513023   4.215159   4.787361
    48  H    4.599127   3.911183   5.482965   4.455605   5.704638
    49  H    5.480400   4.882155   6.403396   5.080198   4.772180
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773743   0.000000
    38  H    1.766428   1.774112   0.000000
    39  C    2.193322   2.198129   2.181659   0.000000
    40  H    3.095096   2.547545   2.507442   1.100792   0.000000
    41  H    2.532945   3.094996   2.504509   1.096999   1.762702
    42  C    2.837693   2.837731   3.523563   1.562893   2.192210
    43  H    2.654397   3.204887   3.824150   2.187986   3.091298
    44  H    3.122532   2.593189   3.784976   2.188016   2.563270
    45  C    4.258176   4.213073   4.711340   2.538089   2.732378
    46  O    5.140644   4.704693   5.254310   3.176952   2.896770
    47  N    4.917176   5.261151   5.559716   3.435649   3.804139
    48  H    5.894325   6.173036   6.418118   4.277897   4.480798
    49  H    4.677244   5.341367   5.560326   3.600884   4.215952
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.186661   0.000000
    43  H    2.510871   1.095158   0.000000
    44  H    3.086728   1.096149   1.764932   0.000000
    45  C    2.801471   1.514576   2.157543   2.136765   0.000000
    46  O    3.560827   2.467740   3.340206   2.705332   1.298236
    47  N    3.316586   2.466400   2.579400   3.247598   1.343627
    48  H    4.094163   3.401438   3.592620   4.106084   2.054028
    49  H    3.339868   2.656998   2.344502   3.525138   2.066379
                   46         47         48         49
    46  O    0.000000
    47  N    2.268386   0.000000
    48  H    2.487806   1.016058   0.000000
    49  H    3.199738   1.014086   1.738325   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.419273    0.634470    1.551770
      2          6           0        4.900591    1.420156    0.318101
      3          6           0        3.631669    0.847070   -0.248517
      4          6           0        2.332845    1.328192   -0.273663
      5          7           0        3.555050   -0.421902   -0.844592
      6          6           0        2.269055   -0.678491   -1.218180
      7          7           0        1.492806    0.363712   -0.864462
      8          6           0        0.011317   -5.592177    0.933340
      9          6           0       -0.777965   -4.419125    1.575129
     10          6           0       -0.979333   -3.251780    0.648357
     11          6           0       -0.427239   -1.980049    0.625151
     12          7           0       -1.819657   -3.296853   -0.474978
     13          6           0       -1.780478   -2.100507   -1.128363
     14          7           0       -0.932357   -1.275537   -0.484635
     15          1           0        4.671938    0.616809    2.354003
     16          1           0        6.322963    1.111723    1.942579
     17          1           0        5.679477   -0.401709    1.301045
     18          1           0        4.707366    2.459023    0.604633
     19          1           0        5.678640    1.450357   -0.456446
     20          1           0        1.966493    2.276689    0.083108
     21          1           0        4.342206   -1.044992   -0.990255
     22          1           0        1.939382   -1.584764   -1.699019
     23          1           0       -0.510188   -6.011972    0.064862
     24          1           0        1.008011   -5.272013    0.610949
     25          1           0        0.134548   -6.398482    1.663071
     26          1           0       -0.244649   -4.063107    2.461956
     27          1           0       -1.751751   -4.785006    1.926139
     28          1           0        0.287104   -1.549040    1.306546
     29          1           0       -2.376402   -4.097364   -0.755992
     30          1           0       -2.349841   -1.867941   -2.013586
     31          8           0       -0.295349    2.178895   -2.229900
     32          1           0       -1.134129    2.664737   -2.349218
     33          1           0        0.422011    2.487606   -2.811575
     34         29           0       -0.452705    0.561927   -1.024749
     35          6           0       -0.911446    3.230978    2.996447
     36          1           0       -1.653557    3.305605    3.799037
     37          1           0       -0.260192    2.375105    3.216915
     38          1           0       -0.299156    4.138909    3.029965
     39          6           0       -1.588295    3.088921    1.617421
     40          1           0       -0.821659    3.059205    0.828035
     41          1           0       -2.209561    3.971034    1.419147
     42          6           0       -2.473475    1.803475    1.535447
     43          1           0       -3.280461    1.866660    2.273114
     44          1           0       -1.867957    0.925649    1.789050
     45          6           0       -3.040752    1.619576    0.143213
     46          8           0       -2.312054    1.238109   -0.861227
     47          7           0       -4.332805    1.911936   -0.081419
     48          1           0       -4.719530    1.845121   -1.018624
     49          1           0       -4.949269    2.216494    0.663957
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2110016      0.1897909      0.1283682
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2156.1978855332 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12865 LenP2D=   50471.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.57D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998760   -0.009652   -0.001368   -0.048814 Ang=  -5.71 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.58963484     A.U. after   18 cycles
            NFock= 18  Conv=0.38D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12865 LenP2D=   50471.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000309987   -0.000438512   -0.000111978
      3        6           0.000103236    0.000153494    0.001251271
      4        6           0.000193232    0.000087146    0.000040419
      5        7          -0.000611510    0.000073089   -0.002327943
      6        6           0.000856551   -0.000104793    0.003466834
      7        7          -0.000600593    0.000401773   -0.002392671
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000091790    0.000049352   -0.000240268
     10        6          -0.000387374    0.001118626   -0.000426245
     11        6           0.000564173    0.000611273   -0.000719148
     12        7           0.000719184   -0.001188451    0.000209375
     13        6           0.000130683   -0.000526084   -0.000862561
     14        7          -0.002126658    0.002140243    0.002605154
     15        1          -0.000127435    0.000155537   -0.000099530
     16        1          -0.000466409    0.000138257    0.000006730
     17        1           0.000182096    0.000220379   -0.000038042
     18        1          -0.000344625   -0.000174070   -0.000251681
     19        1           0.000097353    0.000230085   -0.000188621
     20        1          -0.000078282   -0.000285214    0.000504661
     21        1          -0.000088747    0.000363390   -0.000369907
     22        1          -0.000003887    0.000061778   -0.000023597
     23        1           0.000513403   -0.000105352   -0.000365780
     24        1          -0.000473389    0.000378318   -0.000092010
     25        1           0.000050595    0.000000892    0.000307120
     26        1          -0.000454555    0.000176596    0.000530612
     27        1           0.000328101   -0.000545881    0.000217302
     28        1          -0.000262102   -0.000315048    0.000256321
     29        1           0.000176046   -0.000074866    0.000073023
     30        1           0.000040239   -0.000107655   -0.000253758
     31        8           0.001790637   -0.001154065    0.003452556
     32        1          -0.000197462   -0.000208374   -0.001549256
     33        1          -0.001078421    0.001935180   -0.000275106
     34       29           0.001186277   -0.002706569   -0.002430616
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000155962   -0.000338468    0.000437269
     37        1           0.000137194    0.000212121    0.000168970
     38        1          -0.000091925   -0.000119049    0.000087861
     39        6          -0.000147731    0.000805985    0.000782267
     40        1           0.000307871    0.000314352    0.000031314
     41        1          -0.000116017   -0.000620484   -0.000200733
     42        6          -0.000656401   -0.000563325   -0.001570655
     43        1          -0.000144883   -0.000173001    0.000287153
     44        1           0.000545265    0.000759261    0.000081481
     45        6           0.002395026   -0.002213703   -0.000015752
     46        8          -0.002247130    0.001022131    0.000114111
     47        7          -0.000714279    0.000648480    0.000422216
     48        1           0.000732105    0.000340650   -0.000139863
     49        1          -0.000419482   -0.000018400    0.000246196
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003466834 RMS     0.000888148

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002258642 RMS     0.000462881
 Search for a local minimum.
 Step number  11 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -7.58D-04 DEPred=-6.26D-04 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 4.64D-01 DXNew= 5.0454D+00 1.3918D+00
 Trust test= 1.21D+00 RLast= 4.64D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00122   0.00229   0.00230   0.00231   0.00253
     Eigenvalues ---    0.00280   0.00507   0.00670   0.00738   0.00858
     Eigenvalues ---    0.01303   0.01417   0.01482   0.01672   0.01887
     Eigenvalues ---    0.01896   0.01936   0.01959   0.02109   0.02165
     Eigenvalues ---    0.02259   0.02292   0.02296   0.02396   0.02503
     Eigenvalues ---    0.02648   0.02853   0.03190   0.03467   0.03600
     Eigenvalues ---    0.03995   0.04041   0.04380   0.04722   0.04797
     Eigenvalues ---    0.04901   0.05296   0.05323   0.05341   0.05376
     Eigenvalues ---    0.05395   0.05419   0.05485   0.05547   0.05553
     Eigenvalues ---    0.07868   0.08143   0.09081   0.09454   0.09543
     Eigenvalues ---    0.09891   0.11867   0.12202   0.12438   0.12716
     Eigenvalues ---    0.12934   0.12939   0.13649   0.15108   0.15863
     Eigenvalues ---    0.15929   0.15989   0.15992   0.15996   0.15997
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16010   0.16020
     Eigenvalues ---    0.16031   0.16063   0.16185   0.16288   0.18434
     Eigenvalues ---    0.21726   0.21859   0.22297   0.22569   0.22841
     Eigenvalues ---    0.22878   0.23504   0.24000   0.24096   0.24974
     Eigenvalues ---    0.24997   0.25257   0.26853   0.27368   0.27844
     Eigenvalues ---    0.28354   0.30320   0.31791   0.32050   0.32463
     Eigenvalues ---    0.33493   0.33574   0.33837   0.33858   0.33869
     Eigenvalues ---    0.33947   0.33954   0.33974   0.33984   0.34058
     Eigenvalues ---    0.34108   0.34155   0.34169   0.34185   0.34203
     Eigenvalues ---    0.34225   0.36164   0.36253   0.36354   0.36406
     Eigenvalues ---    0.39610   0.40051   0.42685   0.42942   0.44930
     Eigenvalues ---    0.45076   0.45143   0.45161   0.45329   0.45493
     Eigenvalues ---    0.50160   0.50822   0.51401   0.51714   0.53269
     Eigenvalues ---    0.53678   0.56292   0.698681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9
 RFO step:  Lambda=-1.99331025D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16104    0.07093   -0.23197
 Iteration  1 RMS(Cart)=  0.15823641 RMS(Int)=  0.01127340
 Iteration  2 RMS(Cart)=  0.03821384 RMS(Int)=  0.00196612
 Iteration  3 RMS(Cart)=  0.00110865 RMS(Int)=  0.00188488
 New curvilinear step failed, DQL= 5.04D-05 SP=-3.12D-02.
 ITry= 1 IFail=1 DXMaxC= 9.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15150304 RMS(Int)=  0.00974956
 Iteration  2 RMS(Cart)=  0.03018022 RMS(Int)=  0.00173487
 Iteration  3 RMS(Cart)=  0.00071455 RMS(Int)=  0.00170128
 New curvilinear step failed, DQL= 4.71D-05 SP=-9.25D-03.
 ITry= 2 IFail=1 DXMaxC= 8.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14437992 RMS(Int)=  0.00837779
 Iteration  2 RMS(Cart)=  0.02278109 RMS(Int)=  0.00154276
 Iteration  3 RMS(Cart)=  0.00042623 RMS(Int)=  0.00153162
 Iteration  4 RMS(Cart)=  0.00000092 RMS(Int)=  0.00153162
 ITry= 3 IFail=0 DXMaxC= 8.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00071   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25075   0.00047   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363  -0.00056   0.00000   0.00000   0.00000   3.45363
    X8        7.77063   0.00011   0.00000   0.00000   0.00000   7.77063
    Y8        4.32168   0.00002   0.00000   0.00000   0.00000   4.32168
    Z8        4.84353   0.00027   0.00000   0.00000   0.00000   4.84353
   X35       -5.43846   0.00018   0.00000   0.00000   0.00000  -5.43846
   Y35       -6.71217  -0.00007   0.00000   0.00000   0.00000  -6.71217
   Z35        4.72044   0.00092   0.00000   0.00000   0.00000   4.72044
    R1        2.93259   0.00043  -0.00052   0.00264   0.00182   2.93441
    R2        2.07216  -0.00021  -0.00008  -0.00092  -0.00093   2.07124
    R3        2.06764   0.00047  -0.00047   0.00218   0.00173   2.06937
    R4        2.07374   0.00029  -0.00080   0.00136  -0.00016   2.07358
    R5        2.84066  -0.00049   0.00065  -0.00140  -0.00090   2.83976
    R6        2.06895   0.00036  -0.00072   0.00131   0.00033   2.06928
    R7        2.07543   0.00025  -0.00078   0.00127   0.00024   2.07566
    R8        2.61784   0.00006   0.00021  -0.00039   0.00024   2.61808
    R9        2.65334   0.00005  -0.00038   0.00012  -0.00063   2.65271
   R10        2.66239  -0.00006   0.00012  -0.00059  -0.00031   2.66207
   R11        2.03630   0.00033  -0.00051   0.00118   0.00044   2.03674
   R12        2.57668  -0.00003   0.00032   0.00061   0.00022   2.57690
   R13        1.91700   0.00035  -0.00027   0.00074   0.00032   1.91732
   R14        2.54508   0.00019   0.00023   0.00028   0.00042   2.54550
   R15        2.03637   0.00002  -0.00010   0.00049   0.00030   2.03667
   R16        3.70791   0.00030   0.00025   0.00274   0.00224   3.71015
   R17        2.93420   0.00031  -0.00225   0.00379   0.00175   2.93595
   R18        2.07220   0.00063  -0.00169   0.00372   0.00141   2.07361
   R19        2.06995   0.00060  -0.00172   0.00284   0.00018   2.07013
   R20        2.06821   0.00027  -0.00038   0.00100   0.00019   2.06840
   R21        2.84223  -0.00008  -0.00025   0.00016   0.00023   2.84246
   R22        2.06805   0.00071  -0.00200   0.00363   0.00092   2.06898
   R23        2.07469   0.00064  -0.00164   0.00371   0.00135   2.07603
   R24        2.62029  -0.00003  -0.00020   0.00004  -0.00107   2.61922
   R25        2.65240   0.00069  -0.00070   0.00301   0.00232   2.65471
   R26        2.66117  -0.00055   0.00118   0.00033   0.00120   2.66236
   R27        2.03561   0.00027  -0.00079   0.00115   0.00014   2.03575
   R28        2.57703   0.00023  -0.00078   0.00070   0.00066   2.57769
   R29        1.91763   0.00017  -0.00031   0.00054   0.00013   1.91776
   R30        2.54536   0.00077  -0.00128   0.00186   0.00020   2.54557
   R31        2.03695   0.00028  -0.00078   0.00124   0.00022   2.03717
   R32        3.73098  -0.00028   0.00686   0.00780   0.01298   3.74397
   R33        1.84559   0.00057  -0.00137   0.00085  -0.00070   1.84489
   R34        1.84018   0.00180  -0.00123   0.00291   0.00110   1.84129
   R35        3.82255  -0.00170   0.00741  -0.01342  -0.00333   3.81922
   R36        3.75154  -0.00020  -0.01318  -0.00922  -0.01914   3.73240
   R37        2.07048   0.00057  -0.00095   0.00200   0.00027   2.07075
   R38        2.07462   0.00029  -0.00056   0.00147   0.00135   2.07597
   R39        2.07040   0.00008  -0.00027  -0.00020  -0.00098   2.06943
   R40        2.91534  -0.00024   0.00058  -0.00045   0.00056   2.91590
   R41        2.08020   0.00012  -0.00034   0.00071   0.00023   2.08043
   R42        2.07303   0.00065  -0.00120   0.00219   0.00055   2.07358
   R43        2.95344  -0.00011   0.00038   0.00372   0.00390   2.95734
   R44        2.06955   0.00027  -0.00090   0.00054  -0.00047   2.06908
   R45        2.07142   0.00085  -0.00141   0.00315   0.00111   2.07253
   R46        2.86213  -0.00059  -0.00036  -0.00358  -0.00301   2.85912
   R47        2.45331   0.00033   0.00224   0.00622   0.00670   2.46001
   R48        2.53909  -0.00114  -0.00021  -0.00268  -0.00236   2.53673
   R49        1.92007   0.00039  -0.00011   0.00140   0.00101   1.92108
   R50        1.91634   0.00018  -0.00006   0.00062   0.00043   1.91678
    A1        1.94116   0.00012  -0.00061   0.00124   0.00036   1.94152
    A2        1.91682  -0.00022   0.00012  -0.00211  -0.00188   1.91494
    A3        1.95592  -0.00002   0.00015   0.00182   0.00179   1.95771
    A4        1.88453   0.00003   0.00005  -0.00129  -0.00122   1.88331
    A5        1.88973   0.00001  -0.00027   0.00111   0.00099   1.89071
    A6        1.87300   0.00009   0.00061  -0.00092  -0.00013   1.87288
    A7        1.97010  -0.00028   0.00194  -0.00160  -0.00055   1.96954
    A8        1.90852   0.00014  -0.00063   0.00037   0.00020   1.90872
    A9        1.91536   0.00015  -0.00081   0.00227   0.00123   1.91659
   A10        1.88748   0.00013  -0.00084   0.00065   0.00000   1.88748
   A11        1.92055  -0.00005  -0.00014  -0.00017   0.00007   1.92062
   A12        1.85824  -0.00008   0.00038  -0.00156  -0.00100   1.85724
   A13        2.29947   0.00002  -0.00068  -0.00104  -0.00083   2.29864
   A14        2.15393  -0.00016   0.00090   0.00157   0.00118   2.15511
   A15        1.82866   0.00016  -0.00028   0.00019   0.00009   1.82875
   A16        1.90592  -0.00008   0.00047   0.00044   0.00028   1.90619
   A17        2.23757   0.00003  -0.00020  -0.00098  -0.00083   2.23674
   A18        2.13969   0.00005  -0.00007   0.00057   0.00055   2.14024
   A19        1.91543  -0.00013   0.00023  -0.00047  -0.00029   1.91514
   A20        2.18185   0.00006   0.00019   0.00082   0.00088   2.18273
   A21        2.18574   0.00008  -0.00043  -0.00019  -0.00056   2.18518
   A22        1.90288   0.00008   0.00005   0.00040   0.00051   1.90339
   A23        2.17616  -0.00009   0.00015   0.00044   0.00039   2.17655
   A24        2.20392   0.00003  -0.00024  -0.00052  -0.00076   2.20316
   A25        1.87154   0.00001  -0.00047  -0.00037  -0.00069   1.87085
   A26        2.16072  -0.00014  -0.00116   0.00158   0.00168   2.16239
   A27        2.25003   0.00011   0.00164  -0.00076  -0.00066   2.24938
   A28        1.95501   0.00000   0.00016   0.00261   0.00186   1.95688
   A29        1.94267  -0.00002   0.00030   0.00229   0.00203   1.94471
   A30        1.91583  -0.00022   0.00134  -0.00335  -0.00152   1.91431
   A31        1.88760   0.00011  -0.00108   0.00104  -0.00007   1.88753
   A32        1.87505   0.00008  -0.00089  -0.00177  -0.00222   1.87283
   A33        1.88507   0.00007   0.00012  -0.00104  -0.00029   1.88477
   A34        1.98202  -0.00051   0.00223   0.00030   0.00265   1.98466
   A35        1.91028   0.00005   0.00008  -0.00013  -0.00032   1.90996
   A36        1.90842   0.00030  -0.00101   0.00323   0.00175   1.91017
   A37        1.88818   0.00023  -0.00053  -0.00084  -0.00126   1.88692
   A38        1.91443   0.00002  -0.00076  -0.00204  -0.00245   1.91198
   A39        1.85623  -0.00008  -0.00014  -0.00062  -0.00062   1.85562
   A40        2.30345  -0.00024   0.00226   0.00047   0.00134   2.30479
   A41        2.15123  -0.00005  -0.00182  -0.00145  -0.00156   2.14967
   A42        1.82806   0.00030  -0.00019   0.00140   0.00058   1.82864
   A43        1.90626  -0.00009  -0.00012  -0.00091  -0.00016   1.90610
   A44        2.24009   0.00014   0.00061   0.00156   0.00150   2.24159
   A45        2.13672  -0.00005  -0.00053  -0.00064  -0.00139   2.13534
   A46        1.91568  -0.00033   0.00025  -0.00144  -0.00083   1.91485
   A47        2.18393   0.00012  -0.00047   0.00021  -0.00035   2.18358
   A48        2.18356   0.00021   0.00023   0.00127   0.00119   2.18475
   A49        1.90331  -0.00020   0.00060   0.00007   0.00018   1.90349
   A50        2.17436   0.00014   0.00108   0.00180   0.00276   2.17712
   A51        2.20549   0.00006  -0.00170  -0.00184  -0.00293   2.20256
   A52        1.87138   0.00034  -0.00052   0.00091   0.00027   1.87165
   A53        2.20687   0.00139  -0.00068   0.01538   0.00830   2.21517
   A54        2.20463  -0.00173   0.00115  -0.01642  -0.00891   2.19572
   A55        1.98450  -0.00003  -0.00007   0.00083   0.00057   1.98506
   A56        1.98628   0.00224   0.00270   0.01636   0.01576   2.00204
   A57        2.30044  -0.00226  -0.00319  -0.01817  -0.01775   2.28269
   A58        1.69564  -0.00054  -0.00110  -0.01652  -0.01656   1.67908
   A59        1.62311  -0.00013  -0.00561  -0.00562  -0.00625   1.61686
   A60        2.84498   0.00010   0.03003   0.05987   0.07200   2.91698
   A61        2.75403   0.00107   0.00963   0.03865   0.04113   2.79515
   A62        1.63777   0.00044  -0.01257  -0.01407  -0.02167   1.61609
   A63        1.41989  -0.00004   0.00407   0.00478   0.01128   1.43117
   A64        1.88367  -0.00007   0.00092  -0.00050   0.00028   1.88395
   A65        1.87515  -0.00007   0.00013   0.00004   0.00078   1.87592
   A66        1.94325   0.00000  -0.00025  -0.00181  -0.00159   1.94165
   A67        1.88429   0.00002  -0.00007   0.00188   0.00130   1.88559
   A68        1.94764   0.00000  -0.00038   0.00017  -0.00076   1.94688
   A69        1.92713   0.00013  -0.00030   0.00031   0.00013   1.92727
   A70        1.91553   0.00009  -0.00034  -0.00050  -0.00069   1.91484
   A71        1.91345  -0.00011   0.00068   0.00032   0.00007   1.91352
   A72        1.95100   0.00021  -0.00186   0.00065  -0.00013   1.95087
   A73        1.86138   0.00015  -0.00062   0.00219   0.00130   1.86268
   A74        1.91201  -0.00028   0.00159  -0.00313  -0.00125   1.91076
   A75        1.90830  -0.00007   0.00063   0.00055   0.00076   1.90906
   A76        1.91193  -0.00016  -0.00054   0.00276   0.00157   1.91351
   A77        1.91098  -0.00012  -0.00076  -0.00373  -0.00310   1.90788
   A78        1.93929   0.00062  -0.00113  -0.00406  -0.00534   1.93395
   A79        1.87278   0.00011   0.00055  -0.00006   0.00036   1.87315
   A80        1.92856  -0.00003  -0.00084   0.00607   0.00406   1.93262
   A81        1.89899  -0.00045   0.00281  -0.00096   0.00257   1.90156
   A82        2.13725  -0.00168   0.00246  -0.01007  -0.00296   2.13430
   A83        2.07994   0.00044   0.00146   0.00705   0.00568   2.08561
   A84        2.06501   0.00122  -0.00394   0.00365  -0.00222   2.06279
   A85        2.10123  -0.00004  -0.00097  -0.00312  -0.00358   2.09764
   A86        2.12590  -0.00032   0.00201   0.00126   0.00290   2.12880
   A87        2.05596   0.00036  -0.00088   0.00192   0.00054   2.05650
   A88        2.72070   0.00036  -0.01426  -0.00808  -0.00892   2.71179
   A89        2.40572   0.00115  -0.02240  -0.02720  -0.04292   2.36280
    D1       -1.02422  -0.00013   0.00190   0.00139   0.00257  -1.02165
    D2        1.07762  -0.00005   0.00168   0.00142   0.00235   1.07997
    D3        3.10989   0.00002   0.00131   0.00105   0.00196   3.11185
    D4       -3.10930  -0.00009   0.00216   0.00358   0.00508  -3.10422
    D5       -1.00746  -0.00001   0.00193   0.00362   0.00486  -1.00260
    D6        1.02481   0.00006   0.00156   0.00325   0.00448   1.02928
    D7        1.09382  -0.00004   0.00123   0.00497   0.00536   1.09918
    D8       -3.08753   0.00004   0.00100   0.00500   0.00514  -3.08239
    D9       -1.05525   0.00011   0.00063   0.00463   0.00475  -1.05050
   D10        1.93487   0.00002  -0.01602  -0.04099  -0.04864   1.88623
   D11       -1.14749  -0.00023  -0.01418  -0.06002  -0.06181  -1.20930
   D12       -0.17896  -0.00008  -0.01589  -0.04088  -0.04854  -0.22750
   D13        3.02186  -0.00032  -0.01405  -0.05991  -0.06172   2.96015
   D14       -2.20213  -0.00003  -0.01580  -0.03930  -0.04738  -2.24951
   D15        0.99869  -0.00027  -0.01396  -0.05833  -0.06055   0.93814
   D16       -3.08366  -0.00008  -0.00245   0.00798   0.00446  -3.07920
   D17        0.06028  -0.00009   0.00829  -0.01114  -0.00052   0.05976
   D18        0.00681   0.00012  -0.00401   0.02445   0.01586   0.02267
   D19       -3.13244   0.00012   0.00673   0.00533   0.01089  -3.12156
   D20        3.10481  -0.00061   0.00460  -0.01359  -0.00666   3.09816
   D21       -0.05536  -0.00004  -0.00134  -0.00484  -0.00536  -0.06072
   D22        0.00891  -0.00080   0.00604  -0.02822  -0.01679  -0.00788
   D23        3.13192  -0.00023   0.00010  -0.01946  -0.01549   3.11643
   D24       -0.02017   0.00060   0.00061  -0.01235  -0.00950  -0.02967
   D25        3.07943   0.00025   0.00116  -0.00204  -0.00101   3.07842
   D26        3.11924   0.00060  -0.00940   0.00549  -0.00485   3.11439
   D27       -0.06435   0.00026  -0.00885   0.01579   0.00364  -0.06071
   D28       -0.02200   0.00121  -0.00589   0.02158   0.01149  -0.01052
   D29        3.14122   0.00029  -0.00204   0.00647   0.00334  -3.13862
   D30        3.13822   0.00063   0.00007   0.01279   0.01017  -3.13479
   D31        0.01826  -0.00028   0.00392  -0.00232   0.00203   0.02029
   D32        0.02558  -0.00109   0.00322  -0.00571  -0.00127   0.02431
   D33       -3.07116  -0.00072   0.00274  -0.01679  -0.01040  -3.08156
   D34       -3.13808  -0.00016  -0.00071   0.00972   0.00704  -3.13103
   D35        0.04837   0.00022  -0.00119  -0.00136  -0.00208   0.04629
   D36       -2.38219   0.00052   0.02011   0.05877   0.06632  -2.31587
   D37        1.10480  -0.00034   0.01275   0.02644   0.03155   1.13634
   D38       -0.11510   0.00040   0.03597   0.09703   0.11823   0.00313
   D39        0.70784   0.00009   0.02070   0.07145   0.07676   0.78460
   D40       -2.08836  -0.00077   0.01334   0.03912   0.04199  -2.04637
   D41        2.97493  -0.00003   0.03655   0.10971   0.12867   3.10360
   D42       -1.07484  -0.00002  -0.00315  -0.00805  -0.00976  -1.08460
   D43        3.09644  -0.00002  -0.00401  -0.00708  -0.00970   3.08674
   D44        1.06953  -0.00013  -0.00332  -0.00809  -0.00977   1.05975
   D45        1.04090   0.00010  -0.00422  -0.00325  -0.00708   1.03382
   D46       -1.07100   0.00010  -0.00508  -0.00228  -0.00702  -1.07802
   D47       -3.09791  -0.00001  -0.00439  -0.00329  -0.00710  -3.10501
   D48        3.12696   0.00002  -0.00302  -0.00528  -0.00715   3.11980
   D49        1.01506   0.00002  -0.00388  -0.00430  -0.00709   1.00796
   D50       -1.01186  -0.00008  -0.00319  -0.00531  -0.00717  -1.01903
   D51       -1.89370  -0.00010  -0.01457  -0.06110  -0.06304  -1.95674
   D52        1.21092   0.00010  -0.00709  -0.04323  -0.04133   1.16958
   D53        0.23056  -0.00020  -0.01339  -0.06168  -0.06261   0.16795
   D54       -2.94801   0.00000  -0.00592  -0.04381  -0.04090  -2.98891
   D55        2.24843  -0.00015  -0.01427  -0.06397  -0.06534   2.18308
   D56       -0.93014   0.00005  -0.00679  -0.04610  -0.04364  -0.97378
   D57        3.11539  -0.00020   0.00397   0.00796   0.01017   3.12556
   D58       -0.01039  -0.00013   0.00713   0.00744   0.01320   0.00281
   D59        0.00576  -0.00037  -0.00242  -0.00745  -0.00858  -0.00282
   D60       -3.12002  -0.00030   0.00074  -0.00797  -0.00555  -3.12556
   D61       -3.12447   0.00036  -0.00228  -0.00841  -0.00877  -3.13324
   D62        0.02237   0.00001  -0.00526  -0.01605  -0.01796   0.00441
   D63       -0.01130   0.00050   0.00357   0.00533   0.00793  -0.00337
   D64        3.13554   0.00016   0.00060  -0.00232  -0.00126   3.13428
   D65        0.00173   0.00010   0.00044   0.00702   0.00630   0.00803
   D66       -3.11468   0.00020   0.00732   0.01302   0.01822  -3.09646
   D67        3.12863   0.00005  -0.00250   0.00753   0.00352   3.13215
   D68        0.01222   0.00014   0.00438   0.01353   0.01544   0.02766
   D69        0.01286  -0.00046  -0.00344  -0.00113  -0.00429   0.00857
   D70       -3.12189  -0.00023  -0.00103  -0.00517  -0.00531  -3.12720
   D71       -3.13397  -0.00012  -0.00047   0.00650   0.00490  -3.12907
   D72        0.01446   0.00011   0.00194   0.00247   0.00388   0.01834
   D73       -0.00887   0.00021   0.00184  -0.00356  -0.00120  -0.01007
   D74        3.10758   0.00018  -0.00502  -0.00897  -0.01263   3.09495
   D75        3.12572  -0.00002  -0.00063   0.00058  -0.00013   3.12560
   D76       -0.04101  -0.00006  -0.00749  -0.00482  -0.01156  -0.05257
   D77        0.81999  -0.00057  -0.04149  -0.14981  -0.16511   0.65488
   D78        2.85404  -0.00104  -0.04739  -0.16011  -0.17549   2.67855
   D79       -2.09492  -0.00062  -0.06898  -0.20259  -0.22765  -2.32257
   D80       -2.29175  -0.00050  -0.03334  -0.14307  -0.15126  -2.44301
   D81       -0.25770  -0.00097  -0.03924  -0.15336  -0.16164  -0.41934
   D82        1.07652  -0.00055  -0.06083  -0.19585  -0.21380   0.86273
   D83       -2.91684  -0.00070   0.01587  -0.08328  -0.04744  -2.96428
   D84        1.31959  -0.00013   0.02117  -0.06985  -0.03413   1.28547
   D85       -0.05657  -0.00053   0.04779  -0.01899   0.02872  -0.02785
   D86        0.40400  -0.00049   0.02023  -0.07679  -0.03790   0.36609
   D87       -1.64276   0.00008   0.02553  -0.06336  -0.02459  -1.66735
   D88       -3.01892  -0.00032   0.05214  -0.01250   0.03825  -2.98066
   D89       -0.30759   0.00012   0.01409  -0.00289   0.02210  -0.28549
   D90        2.87404   0.00024   0.01867  -0.00350   0.02225   2.89629
   D91        1.52224  -0.00059  -0.00015  -0.04810  -0.03954   1.48271
   D92       -1.57931  -0.00047   0.00444  -0.04870  -0.03938  -1.61869
   D93       -2.00585   0.00048   0.00887  -0.01065   0.00061  -2.00524
   D94        1.17579   0.00059   0.01345  -0.01125   0.00077   1.17655
   D95        3.09987   0.00017  -0.00520   0.01123   0.00407   3.10394
   D96        1.06085  -0.00001  -0.00465   0.00869   0.00286   1.06371
   D97       -1.05817   0.00001  -0.00467   0.00735   0.00193  -1.05624
   D98       -1.07733   0.00007  -0.00445   0.00946   0.00281  -1.07452
   D99       -3.11635  -0.00010  -0.00390   0.00691   0.00159  -3.11475
   D100       1.04782  -0.00008  -0.00393   0.00557   0.00067   1.04849
   D101       1.01845   0.00017  -0.00500   0.01215   0.00404   1.02249
   D102      -1.02057   0.00000  -0.00445   0.00960   0.00283  -1.01774
   D103      -3.13959   0.00002  -0.00448   0.00826   0.00190  -3.13769
   D104       1.08540  -0.00020   0.01449  -0.00809   0.00761   1.09301
   D105      -0.96389  -0.00018   0.01458  -0.00745   0.00806  -0.95583
   D106      -3.06199   0.00006   0.01229  -0.00124   0.01025  -3.05175
   D107      -3.07061  -0.00014   0.01391  -0.01046   0.00579  -3.06482
   D108       1.16328  -0.00012   0.01401  -0.00982   0.00625   1.16953
   D109      -0.93482   0.00012   0.01172  -0.00361   0.00843  -0.92639
   D110      -1.03659  -0.00016   0.01442  -0.00929   0.00708  -1.02951
   D111      -3.08589  -0.00013   0.01452  -0.00865   0.00754  -3.07835
   D112       1.09920   0.00011   0.01223  -0.00244   0.00972   1.10892
   D113       1.27567  -0.00046  -0.00232  -0.03816  -0.03116   1.24451
   D114      -1.81743  -0.00019  -0.00229  -0.05379  -0.04548  -1.86291
   D115      -2.88138  -0.00026  -0.00438  -0.03324  -0.03001  -2.91140
   D116       0.30871   0.00000  -0.00434  -0.04887  -0.04434   0.26437
   D117      -0.82952  -0.00041  -0.00251  -0.03037  -0.02565  -0.85517
   D118       2.36057  -0.00015  -0.00248  -0.04600  -0.03997   2.32060
   D119       3.08180   0.00040  -0.01489   0.02164   0.00336   3.08516
   D120      -0.04447   0.00006  -0.00218   0.01722   0.01252  -0.03195
   D121      -0.01331   0.00073  -0.01506   0.00705  -0.01035  -0.02366
   D122      -3.13958   0.00039  -0.00236   0.00263  -0.00119  -3.14076
         Item               Value     Threshold  Converged?
 Maximum Force            0.002259     0.000450     NO 
 RMS     Force            0.000462     0.000300     NO 
 Maximum Displacement     0.818506     0.001800     NO 
 RMS     Displacement     0.161115     0.001200     NO 
 Predicted change in Energy=-7.287196D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062099    3.307755    1.827580
      2          6           0       -4.184583    2.648144    0.427160
      3          6           0       -2.920583    1.960866   -0.006628
      4          6           0       -2.595797    0.619523   -0.127945
      5          7           0       -1.742607    2.646372   -0.342762
      6          6           0       -0.758065    1.751128   -0.640625
      7          7           0       -1.242117    0.502011   -0.499702
      8          6           0        4.112039    2.286934    2.563085
      9          6           0        3.282333    1.056724    3.023480
     10          6           0        2.660523    0.287953    1.889967
     11          6           0        1.342001    0.112024    1.500574
     12          7           0        3.411903   -0.431457    0.945840
     13          6           0        2.575529   -1.012592    0.038427
     14          7           0        1.303363   -0.692890    0.344930
     15          1           0       -3.800428    2.568414    2.593237
     16          1           0       -5.019546    3.758918    2.108489
     17          1           0       -3.307991    4.104658    1.845375
     18          1           0       -4.988162    1.904508    0.445161
     19          1           0       -4.476693    3.402808   -0.315555
     20          1           0       -3.232309   -0.236353    0.026888
     21          1           0       -1.644550    3.655720   -0.374720
     22          1           0        0.246176    2.016478   -0.928118
     23          1           0        4.964068    1.998873    1.934471
     24          1           0        3.496525    2.996399    1.999306
     25          1           0        4.514087    2.808520    3.437352
     26          1           0        2.479972    1.387615    3.690890
     27          1           0        3.920023    0.386520    3.615998
     28          1           0        0.450749    0.513172    1.953631
     29          1           0        4.424095   -0.504313    0.938417
     30          1           0        2.895984   -1.631344   -0.784122
     31          8           0       -1.460804   -1.778401   -2.248019
     32          1           0       -1.354840   -2.710823   -2.517228
     33          1           0       -2.002214   -1.251596   -2.863440
     34         29           0       -0.303915   -1.212041   -0.690631
     35          6           0       -2.877911   -3.551928    2.497947
     36          1           0       -2.694957   -4.329410    3.248159
     37          1           0       -2.579777   -2.587217    2.930702
     38          1           0       -3.956706   -3.521332    2.312217
     39          6           0       -2.114437   -3.846395    1.189771
     40          1           0       -2.346139   -3.072093    0.442251
     41          1           0       -2.455228   -4.801643    0.770953
     42          6           0       -0.567598   -3.902811    1.420419
     43          1           0       -0.327208   -4.723728    2.103889
     44          1           0       -0.238010   -2.972521    1.898710
     45          6           0        0.165948   -4.066894    0.107367
     46          8           0        0.247795   -3.106938   -0.768087
     47          7           0        0.723602   -5.249969   -0.194850
     48          1           0        1.176311   -5.386679   -1.094752
     49          1           0        0.693142   -6.036986    0.444297
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552825   0.000000
     3  C    2.545877   1.502737   0.000000
     4  C    3.633278   2.635846   1.385426   0.000000
     5  N    3.244666   2.560474   1.403756   2.209569   0.000000
     6  C    4.408148   3.699436   2.263278   2.218249   1.363637
     7  N    4.608768   3.758067   2.277856   1.408709   2.207578
     8  C    8.270403   8.574764   7.494499   7.417342   6.545993
     9  C    7.774189   8.064015   6.962414   6.683939   6.253686
    10  C    7.369990   7.386866   6.127353   5.640107   5.471268
    11  C    6.286806   6.174727   4.884619   4.291373   4.397228
    12  N    8.403564   8.213378   6.835993   6.192741   6.140236
    13  C    8.119395   7.697481   6.249059   5.425320   5.672708
    14  N    6.855042   6.425482   5.000773   4.141194   4.571818
    15  H    1.096050   2.201322   2.811145   3.557265   3.586194
    16  H    1.095063   2.181250   3.480282   4.553240   4.240840
    17  H    1.097292   2.213861   2.859344   4.067847   3.060224
    18  H    2.176644   1.095015   2.117114   2.775436   3.421230
    19  H    2.184937   1.098395   2.143853   3.364467   2.836928
    20  H    4.061003   3.063881   2.219475   1.077796   3.265877
    21  H    3.288731   2.847804   2.153202   3.191279   1.014604
    22  H    5.274704   4.676260   3.298575   3.266278   2.166718
    23  H    9.121200   9.294695   8.120162   7.956615   7.112280
    24  H    7.566983   7.848079   6.802601   6.876854   5.749461
    25  H    8.740227   9.206184   8.237344   8.249454   7.311755
    26  H    7.068066   7.527095   6.570103   6.398194   5.973691
    27  H    8.685984   8.998237   7.899106   7.518465   7.269394
    28  H    5.309556   5.326774   4.159846   3.691302   3.825542
    29  H    9.345478   9.181977   7.804775   7.188812   7.042474
    30  H    8.923598   8.361558   6.880474   5.971317   6.325359
    31  O    7.017566   5.845499   4.597489   3.396022   4.825767
    32  H    7.901259   6.737610   5.529859   4.282506   5.794670
    33  H    6.858315   5.549663   4.395986   3.366952   4.649233
    34  Cu   6.394834   5.586598   4.169191   2.987301   4.132577
    35  C    6.993351   6.666067   6.055215   4.937196   6.912125
    36  H    7.887548   7.672241   7.086051   5.991648   7.903367
    37  H    6.177771   6.020975   5.424862   4.431564   6.229516
    38  H    6.847073   6.455060   6.041944   4.995312   7.070482
    39  C    7.441912   6.859017   5.983772   4.681080   6.681536
    40  H    6.750268   6.008429   5.085485   3.743726   5.803562
    41  H    8.334317   7.655599   6.822956   5.496983   7.564464
    42  C    8.023066   7.548785   6.477323   5.192546   6.883404
    43  H    8.861743   8.487359   7.474201   6.219157   7.893530
    44  H    7.353271   7.023729   5.929994   4.750713   6.233776
    45  C    8.673002   8.007567   6.773003   5.444733   6.993792
    46  O    8.152360   7.361764   6.025038   4.730995   6.102719
    47  N   10.011384   9.319730   8.081563   6.743428   8.273830
    48  H   10.562866   9.778230   8.482627   7.158071   8.579946
    49  H   10.575915   9.961124   8.787945   7.446724   9.052792
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347019   0.000000
     8  C    5.853953   6.421340   0.000000
     9  C    5.498426   5.761178   1.553638   0.000000
    10  C    4.497946   4.581151   2.560451   1.504164   0.000000
    11  C    3.417847   3.291028   3.678624   2.641324   1.386030
    12  N    4.966809   4.961942   3.239649   2.558918   1.404812
    13  C    4.383162   4.142225   4.429632   3.700296   2.264253
    14  N    3.345748   2.936096   4.657063   3.761929   2.278394
    15  H    4.514620   4.514559   7.917529   7.255055   6.887596
    16  H    5.454271   5.628417   9.260628   8.778398   8.430825
    17  H    4.268656   4.769307   7.673074   7.355964   7.084658
    18  H    4.369918   4.110063   9.351230   8.704457   7.950038
    19  H    4.081900   4.348679   9.126776   8.766741   8.093608
    20  H    3.243075   2.187085   8.169377   7.286438   6.202535
    21  H    2.117553   3.181737   6.606254   6.525084   5.916444
    22  H    1.077758   2.166141   5.215990   5.074891   4.093712
    23  H    6.279754   6.832462   1.097310   2.214004   2.869764
    24  H    5.159600   5.909462   1.095466   2.203894   2.836641
    25  H    6.748597   7.345356   1.094548   2.181122   3.490466
    26  H    5.420244   5.674443   2.178156   1.094856   2.117824
    27  H    6.470356   6.603031   2.181071   1.098590   2.138981
    28  H    3.118322   2.980732   4.113722   3.075370   2.222134
    29  H    5.868148   5.931849   3.244686   2.843931   2.154836
    30  H    4.981343   4.664330   5.294855   4.676838   3.299984
    31  O    3.941463   2.881790   8.410128   7.637015   6.195005
    32  H    4.877169   3.795447   8.981866   8.148450   6.673767
    33  H    3.937660   3.039761   8.908000   8.240790   6.834194
    34  Cu   2.998187   1.963327   6.506162   5.639423   4.206823
    35  C    6.516655   5.300580   9.108016   7.711321   6.766726
    36  H    7.473094   6.284889   9.517380   8.049157   7.200410
    37  H    5.907136   4.806281   8.286911   6.902989   6.067164
    38  H    6.837354   5.609204   9.945025   8.594660   7.647004
    39  C    6.043373   4.745934   8.847187   7.518523   6.354790
    40  H    5.192115   3.857507   8.655933   7.442418   6.201005
    41  H    6.914602   5.587034   9.827953   8.503761   7.302540
    42  C    6.020898   4.852247   7.843318   6.479874   5.310720
    43  H    7.045691   5.909661   8.310665   6.876631   5.838600
    44  H    5.388093   4.339699   6.857565   5.467426   4.362599
    45  C    5.938238   4.819344   7.872314   6.668361   5.325905
    46  O    4.962742   3.913615   7.424483   6.396913   4.940829
    47  N    7.170035   6.086235   8.711637   7.528554   6.226291
    48  H    7.409205   6.393711   8.993476   7.931747   6.581252
    49  H    7.996110   6.884392   9.244770   7.979776   6.779779
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210791   0.000000
    13  C    2.219060   1.364053   0.000000
    14  N    1.408863   2.208028   1.347056   0.000000
    15  H    5.802787   7.983161   7.746192   6.460624   0.000000
    16  H    7.357899   9.486851   9.205305   7.931451   1.771590
    17  H    6.138603   8.157358   8.004194   6.821465   1.778155
    18  H    6.663172   8.733185   8.116916   6.807335   2.542776
    19  H    6.927105   8.861301   8.327958   7.114775   3.100744
    20  H    4.818447   6.710298   5.859494   4.569671   3.843907
    21  H    4.999400   6.634502   6.306575   5.302688   3.826070
    22  H    3.275107   4.418817   3.941492   3.174740   5.392548
    23  H    4.107047   3.048460   4.285910   4.813834   8.807652
    24  H    3.634601   3.587081   4.556895   4.599758   7.333583
    25  H    4.591767   4.233189   5.469150   5.668483   8.360702
    26  H    2.778416   3.422399   4.371569   4.111978   6.484022
    27  H    3.346127   2.838488   4.069914   4.325728   8.087772
    28  H    1.077270   3.267476   3.242014   2.183908   4.765041
    29  H    3.192991   1.014837   2.117906   3.182257   8.934363
    30  H    3.267113   2.167642   1.078022   2.166078   8.595722
    31  O    5.047908   5.979822   4.701732   3.942376   6.914217
    32  H    5.602156   6.317451   4.986297   4.396594   7.743907
    33  H    5.664614   6.670526   5.425282   4.640326   6.899375
    34  Cu   3.043611   4.134568   2.976995   1.981223   6.107473
    35  C    5.676879   7.190837   6.499037   5.503874   6.190211
    36  H    6.251193   7.601871   7.005832   6.135110   7.016478
    37  H    4.971067   6.669873   6.117343   5.035222   5.308899
    38  H    6.475827   8.106214   7.357580   6.287974   6.098229
    39  C    5.264279   6.500903   5.599268   4.726489   6.779532
    40  H    4.986083   6.354653   5.350461   4.357630   6.209430
    41  H    6.252633   7.317946   6.340506   5.584832   7.710254
    42  C    4.446560   5.302071   4.488042   3.867915   7.328263
    43  H    5.151188   5.809098   5.144370   4.690453   8.091851
    44  H    3.488462   4.548278   3.901023   3.160187   6.623832
    45  C    4.559329   4.945267   3.890963   3.568480   8.120283
    46  O    4.087276   4.484120   3.233434   2.860184   7.739265
    47  N    5.657547   5.634376   4.630271   4.625413   9.453432
    48  H    6.082672   5.806558   4.730173   4.911260  10.082296
    49  H    6.272724   6.250213   5.380766   5.379740   9.942988
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765839   0.000000
    18  H    2.491281   3.102295   0.000000
    19  H    2.509481   2.555010   1.756472   0.000000
    20  H    4.846594   4.707122   2.800225   3.861250   0.000000
    21  H    4.191370   2.810232   3.862472   2.844028   4.222617
    22  H    6.323362   4.968386   5.412645   4.960104   4.252898
    23  H   10.139063   8.536347  10.063490   9.806203   8.707222
    24  H    8.550838   6.895895   8.694683   8.312397   7.721290
    25  H    9.672605   8.086981  10.003158   9.760717   8.994952
    26  H    8.023082   6.654980   8.159348   8.276943   6.977989
    27  H    9.672722   8.318884   9.576756   9.749868   8.026552
    28  H    6.362624   5.199867   5.813179   6.146453   4.223629
    29  H   10.427203   9.047117   9.728119   9.801125   7.715128
    30  H   10.003886   8.849027   8.727723   8.939720   6.337169
    31  O    7.893397   7.401240   5.767087   6.298803   3.269762
    32  H    8.756990   8.324535   6.578606   7.209009   4.015024
    33  H    7.676564   7.250342   5.461110   5.854762   3.301189
    34  Cu   7.401533   6.612344   5.739780   6.232944   3.168958
    35  C    7.628025   7.696372   6.199983   7.670740   4.150274
    36  H    8.492562   8.571879   7.209530   8.698381   5.236263
    37  H    6.848499   6.818316   5.670435   7.072261   3.792690
    38  H    7.360243   7.667757   5.830055   7.424236   4.066764
    39  C    8.192954   8.066823   6.471910   7.771563   3.954028
    40  H    7.522378   7.375614   5.634435   6.858416   2.999874
    41  H    9.035925   9.011315   7.175957   8.519380   4.690348
    42  C    8.887935   8.474073   7.363251   8.465618   4.741891
    43  H    9.693985   9.321604   8.270997   9.439943   5.734988
    44  H    8.259502   7.714538   6.961477   7.969581   4.467232
    45  C    9.598811   9.047828   7.895353   8.805079   5.121296
    46  O    9.119186   8.454639   7.348592   8.056200   4.580761
    47  N   10.929280  10.388710   9.177167  10.095949   6.390207
    48  H   11.501797  10.901320   9.671270  10.479440   6.871671
    49  H   11.461417  10.992044   9.764453  10.789545   7.016462
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562852   0.000000
    23  H    7.193840   5.518445   0.000000
    24  H    5.700996   4.482726   1.775653   0.000000
    25  H    7.292355   6.156275   1.765407   1.771640   0.000000
    26  H    6.219740   5.169193   3.103124   2.546179   2.494169
    27  H    7.588015   6.066540   2.552889   3.099115   2.500182
    28  H    4.437015   3.256725   4.751602   3.930045   4.897016
    29  H    7.473864   5.224303   2.747660   3.773705   4.150619
    30  H    6.981196   4.510967   4.984596   5.433610   6.336520
    31  O    5.750885   4.365435   8.546344   8.087867   9.437299
    32  H    6.723625   5.237928   9.051379   8.746839  10.018207
    33  H    5.513928   4.413733   9.061710   8.481031   9.932105
    34  Cu   5.058873   3.283646   6.704683   6.276151   7.511211
    35  C    7.856436   7.246033   9.624216   9.152195   9.796908
    36  H    8.831246   8.146278  10.021656   9.672722  10.146731
    37  H    7.125639   6.638563   8.884497   8.304560   8.927126
    38  H    8.004734   7.670158  10.497407   9.906027  10.634250
    39  C    7.677900   6.665675   9.210155   8.886060   9.657993
    40  H    6.813452   5.872951   9.021116   8.566664   9.519188
    41  H    8.573025   7.528027  10.131473   9.886439  10.658124
    42  C    7.843070   6.419956   8.105150   8.028157   8.656414
    43  H    8.837083   7.412976   8.556849   8.615813   9.052680
    44  H    7.147057   5.754607   7.195669   7.041653   7.640044
    45  C    7.946639   6.171392   7.946936   8.035066   8.790132
    46  O    7.033438   5.125915   7.457637   7.447378   8.419003
    47  N    9.216929   7.318939   8.663790   8.972514   9.617687
    48  H    9.499509   7.463219   8.835704   9.232149   9.941931
    49  H   10.004206   8.181784   9.221521   9.585356  10.089647
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755434   0.000000
    28  H    2.810776   3.849073   0.000000
    29  H    3.864598   2.866551   4.225330   0.000000
    30  H    5.414140   4.947877   4.251283   2.563681   0.000000
    31  O    7.798975   8.247841   5.153562   6.812394   4.598502
    32  H    8.369211   8.662227   5.800247   7.085637   4.715764
    33  H    8.367477   8.929694   5.686441   7.503998   5.334802
    34  Cu   5.805683   6.240521   3.246228   5.050619   3.228607
    35  C    7.384382   7.935573   5.282168   8.064700   6.913645
    36  H    7.724006   8.132236   5.917928   8.405187   7.402531
    37  H    6.479061   7.180539   4.444229   7.573764   6.685624
    38  H    8.211535   8.888982   5.985939   9.012633   7.753627
    39  C    7.399935   7.760080   5.115612   7.347454   5.822973
    40  H    7.330348   7.829397   4.791761   7.257805   5.573114
    41  H    8.437366   8.697996   6.171765   8.112963   6.411281
    42  C    6.513933   6.584654   4.563141   6.057979   4.692117
    43  H    6.909945   6.814695   5.296500   6.460392   5.319061
    44  H    5.441518   5.614399   3.553514   5.361850   4.338002
    45  C    6.924450   6.799740   4.946393   5.613773   3.765602
    46  O    6.713129   6.701471   4.533667   5.208387   3.031590
    47  N    7.889317   7.517291   6.156639   6.123658   4.261564
    48  H    8.396008   7.940336   6.680368   6.206398   4.142017
    49  H    8.298061   7.857091   6.726174   6.691385   5.076535
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976275   0.000000
    33  H    0.974367   1.633493   0.000000
    34  Cu   2.021043   2.585971   2.758058   0.000000
    35  C    5.260968   5.308407   5.899394   4.718851   0.000000
    36  H    6.183748   6.136401   6.877824   5.563194   1.095795
    37  H    5.359611   5.585310   5.974073   4.492740   1.098557
    38  H    5.482981   5.545284   5.979896   5.262395   1.095094
    39  C    4.064754   3.950740   4.813947   3.708601   1.543026
    40  H    3.113680   3.141927   3.789470   2.985614   2.176904
    41  H    4.386691   4.049014   5.100673   4.432789   2.173237
    42  C    4.332248   4.188753   5.238178   3.430205   2.573272
    43  H    5.375788   5.144175   6.287742   4.487965   2.834516
    44  H    4.485143   4.562489   5.362096   3.131824   2.768370
    45  C    3.664883   3.322683   4.631687   3.001293   3.904502
    46  O    2.621931   2.405169   3.591008   1.975100   4.542580
    47  N    4.586820   4.020028   5.526159   4.196004   4.806807
    48  H    4.615633   3.948464   5.507285   4.447694   5.719310
    49  H    5.479379   4.901859   6.411398   5.055915   4.810967
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774621   0.000000
    38  H    1.766631   1.775113   0.000000
    39  C    2.192548   2.198389   2.181630   0.000000
    40  H    3.094453   2.545994   2.508489   1.100916   0.000000
    41  H    2.533184   3.095757   2.503823   1.097290   1.763885
    42  C    2.836948   2.839121   3.525178   1.564957   2.193197
    43  H    2.659149   3.212844   3.829153   2.190779   3.092738
    44  H    3.114281   2.587922   3.781650   2.187973   2.564254
    45  C    4.256555   4.207097   4.706939   2.533845   2.722564
    46  O    5.126837   4.684689   5.228558   3.155969   2.862625
    47  N    4.938449   5.269880   5.583803   3.455670   3.817375
    48  H    5.913155   6.176525   6.436988   4.291915   4.486350
    49  H    4.717697   5.366108   5.607024   3.638257   4.245918
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.189258   0.000000
    43  H    2.512222   1.094908   0.000000
    44  H    3.087649   1.096736   1.765440   0.000000
    45  C    2.801921   1.512983   2.158873   2.137696   0.000000
    46  O    3.542174   2.467354   3.345577   2.714015   1.301781
    47  N    3.352422   2.468021   2.581731   3.239515   1.342378
    48  H    4.124463   3.401348   3.596023   4.097472   2.051281
    49  H    3.397794   2.664016   2.349469   3.517571   2.067055
                   46         47         48         49
    46  O    0.000000
    47  N    2.268826   0.000000
    48  H    2.483157   1.016592   0.000000
    49  H    3.202091   1.014314   1.739260   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.336193    1.000944    1.569118
      2          6           0        4.780947    1.779592    0.345731
      3          6           0        3.552607    1.143933   -0.241921
      4          6           0        2.220388    1.523820   -0.225059
      5          7           0        3.566811   -0.081889   -0.925800
      6          6           0        2.297121   -0.420495   -1.290134
      7          7           0        1.447216    0.531520   -0.859100
      8          6           0        0.479763   -5.631652    0.661741
      9          6           0       -0.176080   -4.480259    1.472886
     10          6           0       -0.575547   -3.298986    0.631738
     11          6           0       -0.096996   -1.999710    0.568887
     12          7           0       -1.596296   -3.351786   -0.331995
     13          6           0       -1.721033   -2.135713   -0.937179
     14          7           0       -0.813027   -1.289005   -0.414521
     15          1           0        4.585011    0.921133    2.363273
     16          1           0        6.204703    1.527225    1.978851
     17          1           0        5.664277   -0.011362    1.301448
     18          1           0        4.524476    2.799581    0.650532
     19          1           0        5.560989    1.871988   -0.422037
     20          1           0        1.788356    2.418576    0.192557
     21          1           0        4.398813   -0.624890   -1.131573
     22          1           0        2.030809   -1.317188   -1.825467
     23          1           0       -0.204808   -6.052895   -0.085257
     24          1           0        1.383123   -5.291917    0.143507
     25          1           0        0.763421   -6.444054    1.338186
     26          1           0        0.522732   -4.131118    2.240004
     27          1           0       -1.055188   -4.864541    2.008045
     28          1           0        0.700437   -1.551541    1.137883
     29          1           0       -2.153706   -4.171999   -0.547490
     30          1           0       -2.440372   -1.902838   -1.705587
     31          8           0       -0.485162    2.235473   -2.150289
     32          1           0       -1.358018    2.649567   -2.290866
     33          1           0        0.221221    2.610927   -2.706570
     34         29           0       -0.511329    0.583988   -0.985589
     35          6           0       -1.207971    3.006881    3.003376
     36          1           0       -1.954478    3.015412    3.805511
     37          1           0       -0.499409    2.192982    3.209135
     38          1           0       -0.660390    3.953916    3.053491
     39          6           0       -1.874075    2.842513    1.621269
     40          1           0       -1.106492    2.875975    0.832782
     41          1           0       -2.553184    3.684422    1.436756
     42          6           0       -2.671178    1.499817    1.516933
     43          1           0       -3.485475    1.497517    2.248874
     44          1           0       -2.006709    0.663300    1.765023
     45          6           0       -3.209056    1.301524    0.116759
     46          8           0       -2.435993    1.017353   -0.891335
     47          7           0       -4.521834    1.458672   -0.115399
     48          1           0       -4.887235    1.376338   -1.060471
     49          1           0       -5.175710    1.681365    0.627358
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2161799      0.1901765      0.1287194
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.7170543778 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12868 LenP2D=   50609.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.55D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998916   -0.010941   -0.003324   -0.045116 Ang=  -5.34 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59038829     A.U. after   18 cycles
            NFock= 18  Conv=0.33D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12868 LenP2D=   50609.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000275441   -0.000317884   -0.000008412
      3        6          -0.000704031    0.000175149   -0.001073556
      4        6           0.000429644    0.000023449    0.001499401
      5        7           0.000024300    0.000015459   -0.000620114
      6        6           0.000893633   -0.000132566    0.002070286
      7        7          -0.001608619    0.000171999   -0.002956268
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000072491    0.000259052   -0.000302858
     10        6           0.000483039   -0.000188194    0.000031321
     11        6           0.000581002    0.001123642   -0.001619900
     12        7          -0.000035362   -0.000461375   -0.000102263
     13        6           0.000587805   -0.000552083   -0.000381929
     14        7          -0.002973082    0.001584979    0.002353635
     15        1           0.000032247   -0.000125399    0.000057898
     16        1           0.000005459   -0.000046932   -0.000120174
     17        1           0.000288280    0.000042131   -0.000247223
     18        1          -0.000307840   -0.000078035   -0.000050274
     19        1           0.000118361    0.000245654   -0.000014944
     20        1           0.000095881   -0.000183193    0.000805474
     21        1          -0.000059294    0.000248305   -0.000042148
     22        1          -0.000027495    0.000137398    0.000010449
     23        1           0.000142407   -0.000204594   -0.000154634
     24        1          -0.000437158    0.000230542   -0.000184529
     25        1          -0.000002977    0.000040683    0.000254692
     26        1          -0.000307931    0.000155351    0.000290053
     27        1           0.000192410   -0.000048227    0.000181447
     28        1           0.000061197   -0.000554055    0.000403001
     29        1           0.000019577    0.000016424    0.000041582
     30        1          -0.000006763    0.000139643   -0.000164400
     31        8           0.001175422   -0.000639413    0.003321406
     32        1          -0.000001317   -0.000195505   -0.001817153
     33        1          -0.000859002    0.001335392   -0.000032089
     34       29           0.003298847    0.000006021   -0.002173550
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000019753   -0.000196009    0.000430612
     37        1          -0.000042371   -0.000234179    0.000067101
     38        1          -0.000420513   -0.000101972    0.000109581
     39        6           0.000383510    0.000609649    0.001710830
     40        1           0.000075053    0.000192793   -0.000028814
     41        1           0.000024147   -0.000360117   -0.000261406
     42        6          -0.002674048   -0.000337588   -0.001703943
     43        1          -0.000095080   -0.000370429    0.000103638
     44        1           0.000698866    0.000493107   -0.000343784
     45        6           0.004044870    0.000113407   -0.000845349
     46        8          -0.003000606   -0.002189055    0.002019088
     47        7          -0.000714690    0.000133491   -0.000371537
     48        1           0.000568193    0.000093754    0.000156175
     49        1          -0.000455419    0.000155091    0.000242980
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004044870 RMS     0.000947547

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002175226 RMS     0.000470357
 Search for a local minimum.
 Step number  12 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -7.53D-04 DEPred=-7.29D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 5.66D-01 DXNew= 5.0454D+00 1.6977D+00
 Trust test= 1.03D+00 RLast= 5.66D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00161   0.00229   0.00230   0.00231   0.00256
     Eigenvalues ---    0.00263   0.00488   0.00674   0.00716   0.00851
     Eigenvalues ---    0.01333   0.01409   0.01542   0.01638   0.01885
     Eigenvalues ---    0.01897   0.01939   0.01981   0.02089   0.02130
     Eigenvalues ---    0.02259   0.02287   0.02300   0.02407   0.02583
     Eigenvalues ---    0.02630   0.02742   0.03079   0.03445   0.03596
     Eigenvalues ---    0.03984   0.04056   0.04356   0.04566   0.04745
     Eigenvalues ---    0.04923   0.05282   0.05308   0.05348   0.05356
     Eigenvalues ---    0.05404   0.05428   0.05489   0.05555   0.05561
     Eigenvalues ---    0.07606   0.08131   0.09015   0.09314   0.09521
     Eigenvalues ---    0.09673   0.11896   0.12163   0.12416   0.12710
     Eigenvalues ---    0.12930   0.12969   0.13637   0.14927   0.15805
     Eigenvalues ---    0.15937   0.15986   0.15993   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16010   0.16017   0.16024
     Eigenvalues ---    0.16032   0.16081   0.16154   0.16344   0.18232
     Eigenvalues ---    0.21626   0.21885   0.22393   0.22541   0.22847
     Eigenvalues ---    0.22935   0.23572   0.23998   0.24061   0.24979
     Eigenvalues ---    0.25060   0.25258   0.26942   0.27376   0.27836
     Eigenvalues ---    0.28352   0.30363   0.31771   0.32065   0.32438
     Eigenvalues ---    0.33488   0.33567   0.33837   0.33864   0.33868
     Eigenvalues ---    0.33953   0.33954   0.33969   0.33986   0.34064
     Eigenvalues ---    0.34107   0.34169   0.34183   0.34191   0.34202
     Eigenvalues ---    0.34228   0.36171   0.36261   0.36354   0.36406
     Eigenvalues ---    0.39556   0.40031   0.42688   0.42927   0.44933
     Eigenvalues ---    0.45079   0.45140   0.45161   0.45341   0.45502
     Eigenvalues ---    0.50136   0.50826   0.51413   0.51620   0.53260
     Eigenvalues ---    0.53677   0.56223   0.701761000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9
 RFO step:  Lambda=-1.81283676D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29660   -0.75362    0.30276    0.15425
 Iteration  1 RMS(Cart)=  0.06253612 RMS(Int)=  0.00211196
 Iteration  2 RMS(Cart)=  0.00261517 RMS(Int)=  0.00123131
 New curvilinear step failed, DQL= 5.38D-05 SP=-4.83D-02.
 ITry= 1 IFail=1 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05684728 RMS(Int)=  0.00188598
 Iteration  2 RMS(Cart)=  0.00216348 RMS(Int)=  0.00123031
 New curvilinear step failed, DQL= 5.08D-05 SP=-4.91D-02.
 ITry= 2 IFail=1 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05124396 RMS(Int)=  0.00169815
 Iteration  2 RMS(Cart)=  0.00175756 RMS(Int)=  0.00122938
 New curvilinear step failed, DQL= 4.96D-05 SP=-4.73D-02.
 ITry= 3 IFail=1 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04575757 RMS(Int)=  0.00154811
 Iteration  2 RMS(Cart)=  0.00139787 RMS(Int)=  0.00122831
 New curvilinear step failed, DQL= 4.98D-05 SP=-4.34D-02.
 ITry= 4 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04043578 RMS(Int)=  0.00143398
 Iteration  2 RMS(Cart)=  0.00108511 RMS(Int)=  0.00122691
 New curvilinear step failed, DQL= 5.12D-05 SP=-3.81D-02.
 ITry= 5 IFail=1 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03535294 RMS(Int)=  0.00135210
 Iteration  2 RMS(Cart)=  0.00082089 RMS(Int)=  0.00122503
 New curvilinear step failed, DQL= 5.34D-05 SP=-3.21D-02.
 ITry= 6 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03062829 RMS(Int)=  0.00129714
 Iteration  2 RMS(Cart)=  0.00060834 RMS(Int)=  0.00122253
 New curvilinear step failed, DQL= 5.60D-05 SP=-2.60D-02.
 ITry= 7 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02645445 RMS(Int)=  0.00126279
 Iteration  2 RMS(Cart)=  0.00045346 RMS(Int)=  0.00121930
 New curvilinear step failed, DQL= 5.81D-05 SP=-2.02D-02.
 ITry= 8 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02313137 RMS(Int)=  0.00124271
 Iteration  2 RMS(Cart)=  0.00036390 RMS(Int)=  0.00121524
 New curvilinear step failed, DQL= 5.81D-05 SP=-1.57D-02.
 ITry= 9 IFail=1 DXMaxC= 9.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02106600 RMS(Int)=  0.00123150
 Iteration  2 RMS(Cart)=  0.00034126 RMS(Int)=  0.00121029
 New curvilinear step failed, DQL= 5.35D-05 SP=-1.47D-02.
 ITry=10 IFail=1 DXMaxC= 9.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01250723 RMS(Int)=  0.01959204 XScale=  5.01431066
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01251158 RMS(Int)=  0.01474403 XScale=  2.51040904
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01253077 RMS(Int)=  0.00992624 XScale=  1.67505342
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01258408 RMS(Int)=  0.00517797 XScale=  1.25648377
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01275593 RMS(Int)=  0.00137410 XScale=  1.00349671
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00095912 RMS(Int)=  0.00122699 XScale=  1.00045548
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00001672 RMS(Int)=  0.00122687 XScale=  1.00061586
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00001671 RMS(Int)=  0.00122677 XScale=  1.00077744
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00001670 RMS(Int)=  0.00122669 XScale=  1.00094051
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00001668 RMS(Int)=  0.00122664 XScale=  1.00110562
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00001664 RMS(Int)=  0.00122661 XScale=  1.00127424
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000137 RMS(Int)=  0.00122661 XScale=  1.00127657
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00122661 XScale=  1.00127634
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002831 RMS(Int)=  0.00003869 XScale=  5.05152482
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002830 RMS(Int)=  0.00002940 XScale=  2.52633200
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002829 RMS(Int)=  0.00002031 XScale=  1.68460261
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002829 RMS(Int)=  0.00001187 XScale=  1.26372531
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002829 RMS(Int)=  0.00000703 XScale=  1.01113665
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000702 XScale=  1.01111775
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625   0.00013   0.00000   0.00000   0.00007  -7.67618
    Y1        6.25075   0.00018   0.00000   0.00000  -0.00005   6.25070
    Z1        3.45363  -0.00030   0.00000   0.00000   0.00001   3.45364
    X8        7.77063  -0.00002   0.00000   0.00000  -0.00001   7.77061
    Y8        4.32168   0.00037   0.00000   0.00000   0.00005   4.32173
    Z8        4.84353  -0.00002   0.00000   0.00000  -0.00001   4.84352
   X35       -5.43846  -0.00039   0.00000   0.00000  -0.00006  -5.43853
   Y35       -6.71217  -0.00032   0.00000   0.00000   0.00000  -6.71217
   Z35        4.72044   0.00086   0.00000   0.00000   0.00000   4.72043
    R1        2.93441  -0.00013   0.00074  -0.00064  -0.00002   2.93440
    R2        2.07124   0.00013  -0.00012  -0.00054  -0.00066   2.07057
    R3        2.06937  -0.00005   0.00054   0.00014   0.00068   2.07005
    R4        2.07358   0.00022   0.00038  -0.00065  -0.00027   2.07332
    R5        2.83976  -0.00047  -0.00041  -0.00147  -0.00190   2.83786
    R6        2.06928   0.00028   0.00051  -0.00031   0.00020   2.06948
    R7        2.07566   0.00015   0.00045  -0.00047  -0.00002   2.07565
    R8        2.61808  -0.00013   0.00027  -0.00011  -0.00029   2.61778
    R9        2.65271   0.00027  -0.00001  -0.00003   0.00014   2.65285
   R10        2.66207  -0.00002   0.00020  -0.00018  -0.00018   2.66189
   R11        2.03674   0.00020   0.00043   0.00013   0.00056   2.03730
   R12        2.57690   0.00007  -0.00020  -0.00021  -0.00011   2.57680
   R13        1.91732   0.00024   0.00032   0.00022   0.00054   1.91786
   R14        2.54550   0.00014  -0.00010   0.00077   0.00069   2.54619
   R15        2.03667   0.00001  -0.00002  -0.00026  -0.00028   2.03638
   R16        3.71015   0.00028   0.00162   0.00477   0.00620   3.71635
   R17        2.93595  -0.00037   0.00102  -0.00274  -0.00207   2.93388
   R18        2.07361   0.00025   0.00094  -0.00133  -0.00039   2.07323
   R19        2.07013   0.00049   0.00095  -0.00109  -0.00014   2.06999
   R20        2.06840   0.00022   0.00030   0.00019   0.00048   2.06888
   R21        2.84246  -0.00009  -0.00005  -0.00112  -0.00146   2.84099
   R22        2.06898   0.00045   0.00115  -0.00130  -0.00015   2.06883
   R23        2.07603   0.00024   0.00093  -0.00148  -0.00055   2.07548
   R24        2.61922   0.00001  -0.00029  -0.00066  -0.00044   2.61878
   R25        2.65471   0.00016   0.00067  -0.00012   0.00019   2.65490
   R26        2.66236  -0.00080  -0.00150  -0.00090  -0.00231   2.66005
   R27        2.03575  -0.00009   0.00043  -0.00130  -0.00087   2.03488
   R28        2.57769  -0.00011   0.00085  -0.00096  -0.00066   2.57703
   R29        1.91776   0.00002   0.00024  -0.00031  -0.00007   1.91770
   R30        2.54557   0.00080   0.00104   0.00044   0.00147   2.54704
   R31        2.03717   0.00004   0.00043  -0.00071  -0.00028   2.03688
   R32        3.74397  -0.00076  -0.00546   0.00522  -0.00024   3.74373
   R33        1.84489   0.00069   0.00093  -0.00146  -0.00052   1.84437
   R34        1.84129   0.00122   0.00185   0.00079   0.00264   1.84393
   R35        3.81922  -0.00146  -0.01035  -0.01812  -0.02847   3.79075
   R36        3.73240   0.00123   0.01063  -0.01494  -0.00553   3.72687
   R37        2.07075   0.00044   0.00075   0.00030   0.00105   2.07180
   R38        2.07597  -0.00019   0.00070  -0.00089  -0.00019   2.07578
   R39        2.06943   0.00039   0.00009   0.00020   0.00029   2.06972
   R40        2.91590  -0.00023  -0.00078   0.00009  -0.00074   2.91516
   R41        2.08043   0.00014   0.00007  -0.00069  -0.00062   2.07980
   R42        2.07358   0.00041   0.00120  -0.00033   0.00087   2.07445
   R43        2.95734  -0.00059  -0.00011  -0.00346  -0.00384   2.95350
   R44        2.06908   0.00032   0.00059  -0.00050   0.00009   2.06917
   R45        2.07253   0.00048   0.00111   0.00117   0.00229   2.07482
   R46        2.85912   0.00012  -0.00011  -0.00068  -0.00088   2.85824
   R47        2.46001  -0.00150  -0.00138   0.00146   0.00040   2.46041
   R48        2.53673  -0.00059  -0.00045  -0.00162  -0.00206   2.53466
   R49        1.92108   0.00010   0.00033   0.00027   0.00060   1.92168
   R50        1.91678   0.00005   0.00014   0.00006   0.00020   1.91698
    A1        1.94152   0.00002   0.00032  -0.00024   0.00008   1.94160
    A2        1.91494  -0.00007  -0.00036  -0.00147  -0.00184   1.91310
    A3        1.95771  -0.00039   0.00006  -0.00158  -0.00152   1.95619
    A4        1.88331   0.00008  -0.00011   0.00063   0.00052   1.88383
    A5        1.89071   0.00015   0.00046   0.00062   0.00108   1.89180
    A6        1.87288   0.00024  -0.00039   0.00223   0.00183   1.87471
    A7        1.96954  -0.00075  -0.00113  -0.00267  -0.00376   1.96578
    A8        1.90872   0.00011   0.00069   0.00075   0.00130   1.91003
    A9        1.91659   0.00020   0.00018  -0.00059  -0.00030   1.91629
   A10        1.88748   0.00038   0.00088   0.00264   0.00350   1.89099
   A11        1.92062   0.00016  -0.00026  -0.00078  -0.00107   1.91955
   A12        1.85724  -0.00007  -0.00029   0.00093   0.00064   1.85789
   A13        2.29864   0.00001   0.00121  -0.00066  -0.00010   2.29854
   A14        2.15511  -0.00013  -0.00112  -0.00099  -0.00154   2.15357
   A15        1.82875   0.00011   0.00001   0.00069   0.00049   1.82924
   A16        1.90619  -0.00010  -0.00005  -0.00044  -0.00028   1.90591
   A17        2.23674   0.00005  -0.00019  -0.00047  -0.00071   2.23604
   A18        2.14024   0.00004   0.00011   0.00091   0.00097   2.14121
   A19        1.91514  -0.00004  -0.00010   0.00013  -0.00001   1.91513
   A20        2.18273  -0.00004  -0.00024   0.00007  -0.00014   2.18259
   A21        2.18518   0.00009   0.00041  -0.00055  -0.00010   2.18507
   A22        1.90339  -0.00015   0.00041  -0.00065  -0.00044   1.90295
   A23        2.17655  -0.00006  -0.00020   0.00019   0.00009   2.17663
   A24        2.20316   0.00022  -0.00007   0.00040   0.00042   2.20359
   A25        1.87085   0.00021  -0.00019   0.00069   0.00056   1.87141
   A26        2.16239  -0.00034   0.00265   0.00006   0.00146   2.16385
   A27        2.24938   0.00012  -0.00272  -0.00121  -0.00280   2.24658
   A28        1.95688  -0.00012  -0.00029   0.00012  -0.00017   1.95671
   A29        1.94471  -0.00022  -0.00072  -0.00030  -0.00102   1.94369
   A30        1.91431  -0.00011  -0.00085   0.00057  -0.00028   1.91403
   A31        1.88753   0.00019   0.00112   0.00041   0.00154   1.88907
   A32        1.87283   0.00015   0.00062  -0.00072  -0.00011   1.87272
   A33        1.88477   0.00014   0.00020  -0.00011   0.00009   1.88486
   A34        1.98466  -0.00049  -0.00214  -0.00024  -0.00257   1.98209
   A35        1.90996   0.00007  -0.00056  -0.00004  -0.00054   1.90943
   A36        1.91017   0.00011   0.00111   0.00042   0.00156   1.91173
   A37        1.88692   0.00017   0.00047   0.00006   0.00059   1.88752
   A38        1.91198   0.00024   0.00095   0.00014   0.00116   1.91314
   A39        1.85562  -0.00006   0.00030  -0.00036  -0.00007   1.85555
   A40        2.30479  -0.00063  -0.00187   0.00033  -0.00087   2.30393
   A41        2.14967   0.00053   0.00158  -0.00061   0.00010   2.14977
   A42        1.82864   0.00010   0.00023   0.00025   0.00074   1.82939
   A43        1.90610   0.00016   0.00038   0.00011   0.00000   1.90610
   A44        2.24159  -0.00015  -0.00047   0.00004  -0.00029   2.24130
   A45        2.13534  -0.00001   0.00002   0.00029   0.00044   2.13578
   A46        1.91485  -0.00018  -0.00059  -0.00031  -0.00096   1.91389
   A47        2.18358   0.00005   0.00029  -0.00097  -0.00065   2.18293
   A48        2.18475   0.00013   0.00028   0.00131   0.00161   2.18636
   A49        1.90349  -0.00006  -0.00035   0.00018   0.00011   1.90360
   A50        2.17712   0.00007  -0.00062   0.00268   0.00194   2.17906
   A51        2.20256   0.00000   0.00092  -0.00283  -0.00204   2.20053
   A52        1.87165  -0.00002   0.00028  -0.00018   0.00010   1.87175
   A53        2.21517   0.00146   0.00253   0.00935   0.01389   2.22906
   A54        2.19572  -0.00144  -0.00281  -0.00969  -0.01437   2.18135
   A55        1.98506  -0.00028   0.00048   0.00012   0.00044   1.98550
   A56        2.00204   0.00209   0.00229   0.03697   0.03909   2.04114
   A57        2.28269  -0.00187  -0.00099  -0.03215  -0.03329   2.24940
   A58        1.67908  -0.00034  -0.00206  -0.00731  -0.00781   1.67127
   A59        1.61686  -0.00023   0.00598  -0.01127  -0.00791   1.60895
   A60        2.91698  -0.00092  -0.02345   0.00168  -0.01725   2.89973
   A61        2.79515   0.00102  -0.00294   0.02142   0.01812   2.81327
   A62        1.61609   0.00087   0.01127   0.00574   0.01619   1.63229
   A63        1.43117  -0.00021  -0.00293   0.00911   0.00205   1.43322
   A64        1.88395  -0.00019  -0.00087  -0.00044  -0.00130   1.88265
   A65        1.87592  -0.00019  -0.00006  -0.00130  -0.00136   1.87456
   A66        1.94165   0.00015   0.00003   0.00007   0.00009   1.94175
   A67        1.88559  -0.00007   0.00008   0.00070   0.00078   1.88637
   A68        1.94688   0.00009   0.00039  -0.00050  -0.00011   1.94677
   A69        1.92727   0.00018   0.00039   0.00142   0.00181   1.92907
   A70        1.91484  -0.00003   0.00017   0.00135   0.00145   1.91629
   A71        1.91352  -0.00006   0.00002   0.00102   0.00142   1.91494
   A72        1.95087   0.00037   0.00104  -0.00263  -0.00212   1.94875
   A73        1.86268   0.00009   0.00067   0.00116   0.00175   1.86443
   A74        1.91076  -0.00015  -0.00204   0.00056  -0.00130   1.90946
   A75        1.90906  -0.00022   0.00011  -0.00129  -0.00103   1.90803
   A76        1.91351  -0.00068   0.00075  -0.00192  -0.00102   1.91248
   A77        1.90788  -0.00021  -0.00025  -0.00456  -0.00525   1.90263
   A78        1.93395   0.00218   0.00136   0.01245   0.01428   1.94823
   A79        1.87315   0.00041  -0.00040   0.00037   0.00003   1.87318
   A80        1.93262  -0.00063   0.00166  -0.00275  -0.00105   1.93157
   A81        1.90156  -0.00113  -0.00324  -0.00407  -0.00766   1.89390
   A82        2.13430  -0.00109  -0.00242  -0.00582  -0.01068   2.12362
   A83        2.08561  -0.00006  -0.00077   0.00449   0.00507   2.09069
   A84        2.06279   0.00112   0.00278   0.00138   0.00543   2.06821
   A85        2.09764   0.00041   0.00063  -0.00017   0.00056   2.09820
   A86        2.12880  -0.00066  -0.00186  -0.00067  -0.00244   2.12636
   A87        2.05650   0.00026   0.00112   0.00047   0.00168   2.05818
   A88        2.71179   0.00048   0.00427  -0.01330  -0.01933   2.69246
   A89        2.36280   0.00150   0.01954   0.04643   0.06450   2.42730
    D1       -1.02165  -0.00006  -0.00159  -0.00778  -0.00931  -1.03096
    D2        1.07997   0.00001  -0.00074  -0.00567  -0.00643   1.07354
    D3        3.11185   0.00011  -0.00058  -0.00445  -0.00507   3.10678
    D4       -3.10422  -0.00013  -0.00142  -0.00746  -0.00882  -3.11304
    D5       -1.00260  -0.00006  -0.00057  -0.00535  -0.00594  -1.00854
    D6        1.02928   0.00004  -0.00041  -0.00413  -0.00458   1.02470
    D7        1.09918  -0.00013  -0.00072  -0.00827  -0.00893   1.09025
    D8       -3.08239  -0.00005   0.00013  -0.00616  -0.00605  -3.08844
    D9       -1.05050   0.00004   0.00028  -0.00494  -0.00469  -1.05520
   D10        1.88623  -0.00029   0.00921  -0.07769  -0.06871   1.81752
   D11       -1.20930   0.00005   0.00592  -0.04519  -0.03951  -1.24881
   D12       -0.22750  -0.00022   0.00846  -0.07875  -0.07036  -0.29786
   D13        2.96015   0.00012   0.00517  -0.04625  -0.04116   2.91898
   D14       -2.24951  -0.00044   0.00845  -0.08092  -0.07253  -2.32204
   D15        0.93814  -0.00010   0.00517  -0.04842  -0.04333   0.89481
   D16       -3.07920  -0.00022   0.00107   0.00010   0.00117  -3.07802
   D17        0.05976  -0.00005  -0.00812   0.00454  -0.00360   0.05616
   D18        0.02267  -0.00052   0.00387  -0.02796  -0.02408  -0.00141
   D19       -3.12156  -0.00035  -0.00532  -0.02352  -0.02885   3.13277
   D20        3.09816  -0.00028  -0.01068   0.00641  -0.00423   3.09392
   D21       -0.06072  -0.00008  -0.00020  -0.01542  -0.01562  -0.07634
   D22       -0.00788  -0.00001  -0.01327   0.03152   0.01831   0.01043
   D23        3.11643   0.00018  -0.00279   0.00969   0.00692   3.12335
   D24       -0.02967   0.00087   0.00683   0.01482   0.02160  -0.00807
   D25        3.07842   0.00042   0.00225   0.00130   0.00351   3.08193
   D26        3.11439   0.00071   0.01540   0.01069   0.02606   3.14045
   D27       -0.06071   0.00026   0.01083  -0.00284   0.00798  -0.05274
   D28       -0.01052   0.00056   0.01812  -0.02347  -0.00542  -0.01594
   D29       -3.13862   0.00003   0.00433  -0.01827  -0.01395   3.13062
   D30       -3.13479   0.00037   0.00760  -0.00160   0.00598  -3.12882
   D31        0.02029  -0.00017  -0.00619   0.00360  -0.00254   0.01775
   D32        0.02431  -0.00087  -0.01516   0.00536  -0.00972   0.01459
   D33       -3.08156  -0.00037  -0.01050   0.01975   0.00939  -3.07217
   D34       -3.13103  -0.00032  -0.00109   0.00006  -0.00104  -3.13207
   D35        0.04629   0.00017   0.00357   0.01445   0.01807   0.06436
   D36       -2.31587   0.00092  -0.00960   0.01059   0.00222  -2.31364
   D37        1.13634   0.00006  -0.00838  -0.00417  -0.01039   1.12596
   D38        0.00313   0.00033  -0.02130   0.00863  -0.01645  -0.01332
   D39        0.78460   0.00036  -0.01508  -0.00596  -0.01983   0.76477
   D40       -2.04637  -0.00050  -0.01386  -0.02073  -0.03244  -2.07881
   D41        3.10360  -0.00023  -0.02678  -0.00793  -0.03851   3.06510
   D42       -1.08460  -0.00001   0.00034   0.00203   0.00238  -1.08222
   D43        3.08674   0.00005   0.00158   0.00215   0.00374   3.09048
   D44        1.05975   0.00003   0.00090   0.00237   0.00325   1.06300
   D45        1.03382  -0.00001   0.00108   0.00244   0.00352   1.03734
   D46       -1.07802   0.00005   0.00231   0.00256   0.00488  -1.07314
   D47       -3.10501   0.00003   0.00164   0.00277   0.00439  -3.10062
   D48        3.11980  -0.00005   0.00032   0.00249   0.00281   3.12261
   D49        1.00796   0.00001   0.00156   0.00260   0.00417   1.01213
   D50       -1.01903  -0.00001   0.00088   0.00282   0.00367  -1.01535
   D51       -1.95674   0.00012   0.00480   0.01664   0.02142  -1.93532
   D52        1.16958   0.00005   0.00618   0.01281   0.01895   1.18854
   D53        0.16795   0.00001   0.00302   0.01647   0.01948   0.18743
   D54       -2.98891  -0.00006   0.00441   0.01263   0.01701  -2.97190
   D55        2.18308   0.00015   0.00417   0.01616   0.02034   2.20342
   D56       -0.97378   0.00008   0.00555   0.01232   0.01787  -0.95591
   D57        3.12556  -0.00004  -0.00773   0.01638   0.00863   3.13419
   D58        0.00281  -0.00031  -0.00494  -0.01028  -0.01524  -0.01243
   D59       -0.00282   0.00002  -0.00899   0.01970   0.01077   0.00796
   D60       -3.12556  -0.00025  -0.00620  -0.00695  -0.01310  -3.13867
   D61       -3.13324   0.00012   0.00959  -0.01419  -0.00469  -3.13793
   D62        0.00441   0.00001   0.00392  -0.00663  -0.00276   0.00165
   D63       -0.00337   0.00006   0.01056  -0.01713  -0.00660  -0.00997
   D64        3.13428  -0.00005   0.00489  -0.00958  -0.00466   3.12961
   D65        0.00803  -0.00009   0.00435  -0.01554  -0.01125  -0.00322
   D66       -3.09646   0.00015  -0.00104  -0.00031  -0.00135  -3.09781
   D67        3.13215   0.00016   0.00175   0.00917   0.01089  -3.14015
   D68        0.02766   0.00040  -0.00364   0.02439   0.02079   0.04845
   D69        0.00857  -0.00012  -0.00827   0.00804  -0.00022   0.00835
   D70       -3.12720  -0.00015  -0.00539   0.00147  -0.00384  -3.13103
   D71       -3.12907  -0.00001  -0.00259   0.00048  -0.00216  -3.13123
   D72        0.01834  -0.00004   0.00028  -0.00609  -0.00577   0.01257
   D73       -0.01007   0.00012   0.00241   0.00447   0.00692  -0.00315
   D74        3.09495  -0.00004   0.00791  -0.01002  -0.00188   3.09306
   D75        3.12560   0.00016  -0.00055   0.01119   0.01060   3.13620
   D76       -0.05257   0.00000   0.00495  -0.00331   0.00180  -0.05077
   D77        0.65488  -0.00049   0.01893  -0.03458  -0.01255   0.64233
   D78        2.67855  -0.00080   0.02564  -0.06311  -0.03767   2.64088
   D79       -2.32257   0.00028   0.04141  -0.03545   0.00316  -2.31940
   D80       -2.44301  -0.00025   0.01248  -0.01695  -0.00146  -2.44447
   D81       -0.41934  -0.00056   0.01918  -0.04548  -0.02658  -0.44592
   D82        0.86273   0.00052   0.03495  -0.01782   0.01426   0.87698
   D83       -2.96428  -0.00045  -0.02134  -0.00897  -0.03304  -2.99732
   D84        1.28547  -0.00009  -0.02666   0.01942  -0.00753   1.27793
   D85       -0.02785  -0.00127  -0.04644  -0.00593  -0.04932  -0.07717
   D86        0.36609  -0.00011  -0.03693  -0.04481  -0.08449   0.28160
   D87       -1.66735   0.00025  -0.04225  -0.01642  -0.05898  -1.72633
   D88       -2.98066  -0.00093  -0.06203  -0.04177  -0.10077  -3.08143
   D89       -0.28549  -0.00053   0.00165   0.03293   0.02703  -0.25847
   D90        2.89629  -0.00055  -0.00041   0.08707   0.08111   2.97741
   D91        1.48271  -0.00007  -0.00071   0.00198   0.00283   1.48554
   D92       -1.61869  -0.00009  -0.00277   0.05613   0.05691  -1.56178
   D93       -2.00524   0.00096  -0.00304   0.02343   0.02114  -1.98409
   D94        1.17655   0.00094  -0.00510   0.07758   0.07523   1.25178
   D95        3.10394   0.00005   0.00531   0.00297   0.00837   3.11231
   D96        1.06371   0.00000   0.00438   0.00018   0.00456   1.06827
   D97       -1.05624   0.00008   0.00354   0.00286   0.00630  -1.04994
   D98       -1.07452  -0.00003   0.00448   0.00211   0.00669  -1.06783
   D99       -3.11475  -0.00008   0.00356  -0.00067   0.00289  -3.11186
   D100       1.04849   0.00000   0.00272   0.00201   0.00462   1.05311
   D101       1.02249   0.00007   0.00511   0.00362   0.00882   1.03131
   D102      -1.01774   0.00002   0.00418   0.00083   0.00502  -1.01272
   D103      -3.13769   0.00010   0.00334   0.00351   0.00675  -3.13094
   D104       1.09301  -0.00019  -0.01367  -0.01895  -0.03246   1.06055
   D105      -0.95583  -0.00017  -0.01348  -0.01563  -0.02886  -0.98469
   D106      -3.05175   0.00000  -0.01015  -0.01544  -0.02488  -3.07662
   D107      -3.06482  -0.00009  -0.01417  -0.01860  -0.03293  -3.09775
   D108       1.16953  -0.00008  -0.01398  -0.01528  -0.02934   1.14019
   D109      -0.92639   0.00010  -0.01065  -0.01509  -0.02535  -0.95174
   D110      -1.02951  -0.00020  -0.01445  -0.01762  -0.03215  -1.06166
   D111      -3.07835  -0.00018  -0.01426  -0.01430  -0.02855  -3.10691
   D112       1.10892  -0.00001  -0.01093  -0.01410  -0.02457   1.08435
   D113       1.24451  -0.00042  -0.01385  -0.09632  -0.11127   1.13324
   D114      -1.86291   0.00021  -0.00745  -0.09802  -0.10571  -1.96862
   D115      -2.91140  -0.00023  -0.01082  -0.09215  -0.10345  -3.01485
   D116       0.26437   0.00040  -0.00442  -0.09385  -0.09789   0.16648
   D117      -0.85517  -0.00078  -0.01227  -0.09579  -0.10865  -0.96382
   D118       2.32060  -0.00015  -0.00587  -0.09749  -0.10309   2.21751
   D119       3.08516   0.00016   0.01088   0.00173   0.01217   3.09733
   D120      -0.03195  -0.00012   0.00094   0.01987   0.02037  -0.01158
   D121      -0.02366   0.00081   0.01719   0.00025   0.01787  -0.00578
   D122      -3.14076   0.00053   0.00725   0.01838   0.02607  -3.11469
         Item               Value     Threshold  Converged?
 Maximum Force            0.002196     0.000450     NO 
 RMS     Force            0.000473     0.000300     NO 
 Maximum Displacement     0.268339     0.001800     NO 
 RMS     Displacement     0.062897     0.001200     NO 
 Predicted change in Energy=-4.265700D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.156393    2.736918    0.386573
      3          6           0       -2.899127    2.035477   -0.040575
      4          6           0       -2.589877    0.690584   -0.161435
      5          7           0       -1.702230    2.706833   -0.336304
      6          6           0       -0.727538    1.800743   -0.633509
      7          7           0       -1.235300    0.557493   -0.524200
      8          6           0        4.112032    2.286963    2.563082
      9          6           0        3.284920    1.054687    3.018901
     10          6           0        2.654372    0.300024    1.881768
     11          6           0        1.334358    0.149203    1.487746
     12          7           0        3.396712   -0.428292    0.937172
     13          6           0        2.552338   -0.997240    0.029967
     14          7           0        1.283936   -0.660891    0.337680
     15          1           0       -3.860682    2.514714    2.556377
     16          1           0       -5.011924    3.781439    2.098341
     17          1           0       -3.277560    4.069269    1.919017
     18          1           0       -4.985188    2.023279    0.330827
     19          1           0       -4.393625    3.544807   -0.318754
     20          1           0       -3.237462   -0.157554   -0.007887
     21          1           0       -1.588156    3.715158   -0.352524
     22          1           0        0.283809    2.054443   -0.905635
     23          1           0        4.956736    2.003492    1.922957
     24          1           0        3.491269    3.003364    2.014171
     25          1           0        4.524491    2.798272    3.438889
     26          1           0        2.488038    1.381363    3.694769
     27          1           0        3.924796    0.377753    3.600776
     28          1           0        0.448645    0.555104    1.946310
     29          1           0        4.407780   -0.515078    0.931379
     30          1           0        2.862246   -1.616917   -0.795726
     31          8           0       -1.478867   -1.705190   -2.260121
     32          1           0       -1.394150   -2.623302   -2.580218
     33          1           0       -2.055900   -1.147100   -2.814814
     34         29           0       -0.313784   -1.169040   -0.717697
     35          6           0       -2.877943   -3.551930    2.497945
     36          1           0       -2.726731   -4.392976    3.184792
     37          1           0       -2.538858   -2.638055    3.004366
     38          1           0       -3.955164   -3.462882    2.321209
     39          6           0       -2.128148   -3.774093    1.168218
     40          1           0       -2.320313   -2.931547    0.486692
     41          1           0       -2.510606   -4.676411    0.673642
     42          6           0       -0.588226   -3.920239    1.391861
     43          1           0       -0.391154   -4.785185    2.033701
     44          1           0       -0.217286   -3.031071    1.918427
     45          6           0        0.155801   -4.047434    0.081155
     46          8           0        0.186518   -3.075524   -0.784657
     47          7           0        0.766172   -5.200720   -0.229373
     48          1           0        1.235470   -5.306341   -1.125311
     49          1           0        0.754007   -5.998187    0.397480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552817   0.000000
     3  C    2.541862   1.501730   0.000000
     4  C    3.601801   2.634723   1.385272   0.000000
     5  N    3.257651   2.558588   1.403829   2.209922   0.000000
     6  C    4.409879   3.697842   2.263287   2.218922   1.363582
     7  N    4.591869   3.756619   2.277422   1.408613   2.207486
     8  C    8.270351   8.561922   7.483223   7.408576   6.510636
     9  C    7.776474   8.070451   6.968843   6.690317   6.233671
    10  C    7.359326   7.386513   6.127687   5.641751   5.449088
    11  C    6.262036   6.169051   4.880183   4.290980   4.369153
    12  N    8.389515   8.207990   6.831085   6.188543   6.119637
    13  C    8.094100   7.686233   6.238655   5.415511   5.652934
    14  N    6.822715   6.414412   4.991141   4.133041   4.551155
    15  H    1.095701   2.201106   2.810412   3.511253   3.614336
    16  H    1.095423   2.180161   3.476673   4.530593   4.246922
    17  H    1.097152   2.212665   2.849477   4.026996   3.069914
    18  H    2.177674   1.095122   2.118901   2.784944   3.419082
    19  H    2.184701   1.098385   2.142192   3.380066   2.818885
    20  H    4.007131   3.062352   2.219217   1.078092   3.266421
    21  H    3.322511   2.845885   2.153436   3.191866   1.014887
    22  H    5.284676   4.674502   3.298450   3.266805   2.166588
    23  H    9.113112   9.270787   8.097596   7.938500   7.066879
    24  H    7.561761   7.823477   6.782031   6.860215   5.708336
    25  H    8.751268   9.202072   8.233992   8.247358   7.282342
    26  H    7.078208   7.545207   6.588034   6.413478   5.963621
    27  H    8.690157   9.011236   7.910335   7.529479   7.251802
    28  H    5.285593   5.329115   4.164947   3.700480   3.803489
    29  H    9.335696   9.177001   7.800058   7.184362   7.022817
    30  H    8.892688   8.343560   6.863209   5.954203   6.303993
    31  O    6.965025   5.822925   4.575599   3.373212   4.818393
    32  H    7.856437   6.720402   5.515339   4.273420   5.791408
    33  H    6.739588   5.454039   4.305372   3.271488   4.595747
    34  Cu   6.369419   5.589416   4.172700   2.991359   4.134687
    35  C    6.993313   6.755882   6.137071   5.015398   6.970466
    36  H    7.932589   7.791621   7.194284   6.087573   7.990933
    37  H    6.249584   6.193513   5.589576   4.593990   6.358291
    38  H    6.789422   6.497756   6.076609   5.027804   7.085441
    39  C    7.370684   6.864256   5.983869   4.681294   6.666888
    40  H    6.615152   5.959255   5.028356   3.689522   5.731552
    41  H    8.214930   7.599242   6.760954   5.432153   7.495717
    42  C    8.031244   7.619722   6.546960   5.261086   6.938706
    43  H    8.888942   8.571586   7.557379   6.295797   7.966567
    44  H    7.414237   7.150723   6.058041   4.879112   6.341326
    45  C    8.656719   8.044609   6.808025   5.481461   7.017598
    46  O    8.100626   7.349635   6.016410   4.720206   6.099512
    47  N    9.996829   9.360402   8.113729   6.780497   8.284554
    48  H   10.534971   9.800612   8.495518   7.178123   8.571090
    49  H   10.575432  10.020689   8.836120   7.498907   9.074630
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347384   0.000000
     8  C    5.820313   6.412203   0.000000
     9  C    5.476908   5.764821   1.552543   0.000000
    10  C    4.473935   4.580887   2.556734   1.503389   0.000000
    11  C    3.388026   3.289038   3.666312   2.639892   1.385799
    12  N    4.944196   4.956099   3.244669   2.558383   1.404911
    13  C    4.361937   4.131646   4.431175   3.698758   2.263288
    14  N    3.323986   2.928113   4.651923   3.759800   2.277205
    15  H    4.527882   4.495920   7.975969   7.307888   6.914179
    16  H    5.453634   5.615553   9.257214   8.781812   8.422543
    17  H    4.261949   4.740539   7.628729   7.305039   7.028258
    18  H    4.371162   4.115976   9.370801   8.749777   7.983602
    19  H    4.071981   4.352157   9.068261   8.735027   8.065059
    20  H    3.244388   2.187812   8.160919   7.291943   6.204343
    21  H    2.117688   3.181954   6.559927   6.495497   5.886786
    22  H    1.077608   2.166575   5.171205   5.040651   4.057977
    23  H    6.235991   6.813282   1.097106   2.212757   2.864329
    24  H    5.123947   5.896276   1.095392   2.202137   2.833016
    25  H    6.720364   7.341823   1.094804   2.180141   3.487580
    26  H    5.408308   5.686977   2.176737   1.094777   2.117530
    27  H    6.449673   6.608656   2.181043   1.098298   2.138927
    28  H    3.096851   2.989832   4.098799   3.073190   2.221365
    29  H    5.846656   5.925662   3.255972   2.843013   2.154546
    30  H    4.959159   4.646683   5.299419   4.676270   3.299523
    31  O    3.937249   2.862250   8.393970   7.627493   6.185450
    32  H    4.879163   3.790765   8.993458   8.171379   6.696692
    33  H    3.900310   2.970846   8.874567   8.210021   6.807254
    34  Cu   2.999649   1.966609   6.503485   5.644271   4.210144
    35  C    6.563640   5.359010   9.108055   7.711887   6.769323
    36  H    7.545751   6.363028   9.580020   8.114462   7.257988
    37  H    6.018135   4.935744   8.287634   6.895864   6.071422
    38  H    6.844975   5.626493   9.909534   8.562360   7.618302
    39  C    6.023847   4.735408   8.810329   7.486218   6.322980
    40  H    5.117261   3.791115   8.539280   7.329446   6.093995
    41  H    6.844086   5.518603   9.793769   8.481383   7.273340
    42  C    6.070516   4.913255   7.873598   6.511406   5.344630
    43  H    7.113481   5.983281   8.400846   6.970527   5.929389
    44  H    5.488093   4.458763   6.887674   5.492713   4.398176
    45  C    5.957534   4.848399   7.869963   6.667337   5.327800
    46  O    4.963500   3.910015   7.441323   6.412939   4.959279
    47  N    7.170424   6.103263   8.663601   7.485017   6.187115
    48  H    7.389582   6.391446   8.918359   7.863677   6.518216
    49  H    8.005075   6.912580   9.198362   7.938538   6.744031
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211320   0.000000
    13  C    2.218768   1.363704   0.000000
    14  N    1.407639   2.208464   1.347836   0.000000
    15  H    5.807413   7.997054   7.735852   6.440045   0.000000
    16  H    7.337659   9.474983   9.183246   7.903928   1.771933
    17  H    6.068171   8.107896   7.951462   6.758867   1.778454
    18  H    6.692330   8.754090   8.125783   6.819584   2.541475
    19  H    6.899519   8.834717   8.306516   7.096020   3.100242
    20  H    4.820015   6.706615   5.850495   4.562434   3.755645
    21  H    4.964244   6.609115   6.284639   5.279688   3.881642
    22  H    3.234481   4.387491   3.915910   3.149465   5.419795
    23  H    4.092606   3.052707   4.285900   4.806402   8.854909
    24  H    3.616024   3.597935   4.563277   4.594530   7.388095
    25  H    4.582737   4.235704   5.469557   5.664319   8.436252
    26  H    2.778515   3.421240   4.369515   4.109831   6.548791
    27  H    3.350746   2.832555   4.065086   4.324433   8.140702
    28  H    1.076811   3.267495   3.241553   2.182669   4.773107
    29  H    3.193233   1.014802   2.118416   3.183102   8.954759
    30  H    3.266170   2.168275   1.077873   2.165561   8.573490
    31  O    5.039793   5.968619   4.690022   3.933473   6.832223
    32  H    5.628488   6.335808   5.003190   4.420105   7.672523
    33  H    5.629056   6.657706   5.417665   4.618346   6.746540
    34  Cu   3.052559   4.129779   2.967014   1.981096   6.072075
    35  C    5.697576   7.180837   6.488861   5.508729   6.146004
    36  H    6.324855   7.633287   7.025135   6.174136   7.028295
    37  H    5.007069   6.662382   6.120425   5.063017   5.338441
    38  H    6.459168   8.073064   7.326442   6.263681   5.982967
    39  C    5.242452   6.463114   5.559989   4.692988   6.669165
    40  H    4.883620   6.257283   5.262401   4.262475   6.026450
    41  H    6.223590   7.280960   6.291584   5.534964   7.555110
    42  C    4.501764   5.317910   4.501314   3.903798   7.312570
    43  H    5.255820   5.876463   5.198810   4.763634   8.099342
    44  H    3.564719   4.560515   3.920914   3.220276   6.666112
    45  C    4.580312   4.932997   3.879394   3.578710   8.082119
    46  O    4.108554   4.503096   3.252688   2.880003   7.667666
    47  N    5.647389   5.572847   4.574591   4.604310   9.417861
    48  H    6.049860   5.720154   4.651576   4.870616  10.034665
    49  H    6.270238   6.188609   5.327150   5.363872   9.920971
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767207   0.000000
    18  H    2.493180   3.102324   0.000000
    19  H    2.506120   2.555050   1.756972   0.000000
    20  H    4.806305   4.645492   2.815192   3.891122   0.000000
    21  H    4.211095   2.852960   3.856067   2.810840   4.223374
    22  H    6.328600   4.972076   5.412221   4.944088   4.254202
    23  H   10.127489   8.489469  10.068620   9.738078   8.691556
    24  H    8.539131   6.852901   8.697387   8.240586   7.704280
    25  H    9.680232   8.049686  10.034673   9.706183   8.992501
    26  H    8.034822   6.604563   8.220539   8.255068   6.989940
    27  H    9.680255   8.266168   9.632660   9.725692   8.037844
    28  H    6.344301   5.121983   5.855925   6.125065   4.232510
    29  H   10.418861   9.003117   9.748423   9.772933   7.711015
    30  H    9.975992   8.797713   8.723667   8.917318   6.321144
    31  O    7.847405   7.351521   5.736617   6.310878   3.249675
    32  H    8.717678   8.281356   6.554422   7.221956   4.011808
    33  H    7.560929   7.149273   5.341075   5.805968   3.202207
    34  Cu   7.383077   6.570853   5.754331   6.246969   3.174087
    35  C    7.647997   7.653595   6.341911   7.784264   4.234411
    36  H    8.557075   8.574100   7.376589   8.835257   5.328494
    37  H    6.938793   6.834608   5.904268   7.260239   3.964165
    38  H    7.324384   7.573255   5.926257   7.501290   4.106699
    39  C    8.140476   7.962611   6.517163   7.804471   3.961459
    40  H    7.409883   7.209667   5.628157   6.847666   2.963243
    41  H    8.934292   8.867136   7.150309   8.492293   4.627405
    42  C    8.909773   8.446457   7.468900   8.551852   4.809942
    43  H    9.733588   9.313745   8.388093   9.536382   5.803837
    44  H    8.332539   7.731759   7.127399   8.104872   4.592303
    45  C    9.595085   9.002587   7.958998   8.859985   5.162686
    46  O    9.074878   8.387953   7.347696   8.063719   4.565256
    47  N   10.930865  10.339247   9.250844  10.154592   6.442954
    48  H   11.489543  10.841468   9.723181  10.520460   6.911278
    49  H   11.479545  10.950902   9.863402  10.866454   7.085840
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562842   0.000000
    23  H    7.137452   5.462579   0.000000
    24  H    5.648756   4.439991   1.776417   0.000000
    25  H    7.251203   6.116499   1.765378   1.771844   0.000000
    26  H    6.200205   5.145424   3.101747   2.542002   2.494043
    27  H    7.560390   6.031237   2.554018   3.098241   2.498951
    28  H    4.406715   3.226264   4.735110   3.905912   4.885910
    29  H    7.449466   5.194631   2.761843   3.793661   4.156863
    30  H    6.959420   4.487683   4.988536   5.444097   6.339473
    31  O    5.747264   4.367665   8.524637   8.071078   9.423385
    32  H    6.721335   5.244147   9.056465   8.754148  10.032618
    33  H    5.470211   4.401032   9.030491   8.444911   9.898298
    34  Cu   5.060906   3.283791   6.694504   6.272996   7.511702
    35  C    7.911972   7.280966   9.621618   9.152748   9.798290
    36  H    8.919126   8.207567  10.076840   9.733433  10.215617
    37  H    7.248163   6.728678   8.882417   8.316762   8.923753
    38  H    8.017221   7.669569  10.462399   9.866913  10.599802
    39  C    7.661145   6.640048   9.173097   8.844627   9.623385
    40  H    6.739364   5.794836   8.909147   8.445759   9.402001
    41  H    8.504256   7.457029  10.096688   9.838622  10.630620
    42  C    7.895697   6.460322   8.131375   8.060139   8.687266
    43  H    8.909698   7.475011   8.642819   8.702591   9.145870
    44  H    7.249008   5.838568   7.219234   7.083569   7.666648
    45  C    7.967892   6.182479   7.940713   8.035898   8.787692
    46  O    7.032039   5.132316   7.475463   7.463759   8.435510
    47  N    9.222305   7.302561   8.607788   8.931217   9.568959
    48  H    9.484594   7.425299   8.750624   9.164943   9.865817
    49  H   10.019846   8.170927   9.166072   9.546424  10.042132
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755090   0.000000
    28  H    2.810505   3.853873   0.000000
    29  H    3.862411   2.855888   4.224941   0.000000
    30  H    5.412417   4.943374   4.249930   2.566246   0.000000
    31  O    7.792551   8.239438   5.149590   6.801077   4.582304
    32  H    8.395486   8.689201   5.829889   7.101994   4.723783
    33  H    8.331576   8.902454   5.642565   7.497504   5.337190
    34  Cu   5.815893   6.245585   3.263572   5.043836   3.208402
    35  C    7.386712   7.933216   5.313964   8.047258   6.895094
    36  H    7.797235   8.196079   6.008356   8.427171   7.401871
    37  H    6.473179   7.157487   4.498991   7.553812   6.682465
    38  H    8.177299   8.858980   5.973130   8.975522   7.720100
    39  C    7.366910   7.732613   5.097768   7.307231   5.780529
    40  H    7.212016   7.723365   4.685546   7.162702   5.498342
    41  H    8.414884   8.690632   6.143745   8.077573   6.355084
    42  C    6.547806   6.612066   4.627224   6.063600   4.690052
    43  H    7.005369   6.909347   5.406624   6.517568   5.350532
    44  H    5.472087   5.622029   3.647586   5.356838   4.341656
    45  C    6.925992   6.795244   4.974727   5.592830   3.741815
    46  O    6.725034   6.718025   4.550642   5.226826   3.047487
    47  N    7.854140   7.467684   6.161487   6.046808   4.190218
    48  H    8.338314   7.866212   6.664119   6.103256   4.045600
    49  H    8.266603   7.808176   6.740752   6.610566   5.006390
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.975997   0.000000
    33  H    0.975764   1.634662   0.000000
    34  Cu   2.005978   2.598279   2.726417   0.000000
    35  C    5.292169   5.371381   5.889343   4.753255   0.000000
    36  H    6.199067   6.175991   6.854268   5.607629   1.096350
    37  H    5.450563   5.700715   6.026529   4.578506   1.098457
    38  H    5.496372   5.593538   5.945483   5.268425   1.095248
    39  C    4.056529   3.989216   4.771881   3.692546   1.542635
    40  H    3.123614   3.218498   3.762194   2.929700   2.177376
    41  H    4.301117   4.006163   4.983184   4.366178   2.174276
    42  C    4.363101   4.255464   5.247902   3.477736   2.569412
    43  H    5.395034   5.193071   6.286107   4.544522   2.814350
    44  H    4.561777   4.667879   5.416033   3.228873   2.772406
    45  C    3.693213   3.393141   4.657273   3.023876   3.910243
    46  O    2.613105   2.434555   3.587311   1.972173   4.515901
    47  N    4.624161   4.103236   5.574982   4.202286   4.841110
    48  H    4.650131   4.028692   5.566581   4.436620   5.755529
    49  H    5.520724   4.987094   6.461227   5.069956   4.856664
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774147   0.000000
    38  H    1.766323   1.775659   0.000000
    39  C    2.192690   2.197886   2.182710   0.000000
    40  H    3.095270   2.544127   2.514062   1.100585   0.000000
    41  H    2.536319   3.096444   2.504770   1.097751   1.765138
    42  C    2.830421   2.837099   3.522659   1.562925   2.190197
    43  H    2.633203   3.188258   3.812258   2.188268   3.090447
    44  H    3.123425   2.592956   3.784234   2.183184   2.546074
    45  C    4.249817   4.218138   4.718005   2.544178   2.746052
    46  O    5.096982   4.687829   5.191336   3.107957   2.814473
    47  N    4.950691   5.286543   5.640617   3.516478   3.897215
    48  H    5.925391   6.198349   6.497654   4.349941   4.569660
    49  H    4.739340   5.378596   5.683730   3.721216   4.343233
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.187048   0.000000
    43  H    2.520649   1.094956   0.000000
    44  H    3.084794   1.097948   1.766476   0.000000
    45  C    2.802923   1.512516   2.157746   2.132547   0.000000
    46  O    3.458896   2.459878   3.346608   2.733440   1.301992
    47  N    3.439130   2.470309   2.575573   3.207431   1.341286
    48  H    4.203110   3.403425   3.591220   4.068377   2.050876
    49  H    3.532854   2.666130   2.336661   3.472818   2.064787
                   46         47         48         49
    46  O    0.000000
    47  N    2.271738   0.000000
    48  H    2.488552   1.016907   0.000000
    49  H    3.203349   1.014420   1.740502   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.294196    1.022474    1.616225
      2          6           0        4.804951    1.749594    0.334361
      3          6           0        3.572223    1.122584   -0.250817
      4          6           0        2.243196    1.512950   -0.234125
      5          7           0        3.572710   -0.121133   -0.901897
      6          6           0        2.300989   -0.449273   -1.268511
      7          7           0        1.462069    0.524436   -0.864101
      8          6           0        0.462527   -5.622004    0.665128
      9          6           0       -0.203628   -4.475419    1.472576
     10          6           0       -0.586588   -3.290692    0.629996
     11          6           0       -0.089240   -1.998812    0.565734
     12          7           0       -1.606349   -3.331510   -0.335508
     13          6           0       -1.717671   -2.112692   -0.936989
     14          7           0       -0.801840   -1.276131   -0.409654
     15          1           0        4.521114    1.023255    2.392694
     16          1           0        6.175055    1.535948    2.016703
     17          1           0        5.582779   -0.016956    1.416106
     18          1           0        4.580591    2.794925    0.571502
     19          1           0        5.608980    1.766050   -0.413781
     20          1           0        1.818648    2.411096    0.184654
     21          1           0        4.399034   -0.678139   -1.094066
     22          1           0        2.026573   -1.349713   -1.793052
     23          1           0       -0.210165   -6.035682   -0.096447
     24          1           0        1.376070   -5.280441    0.166474
     25          1           0        0.731745   -6.440292    1.340792
     26          1           0        0.484588   -4.131663    2.251502
     27          1           0       -1.091087   -4.860140    1.992831
     28          1           0        0.705898   -1.558451    1.143107
     29          1           0       -2.171853   -4.145775   -0.552307
     30          1           0       -2.430129   -1.869255   -1.708321
     31          8           0       -0.442051    2.236338   -2.143240
     32          1           0       -1.294022    2.673156   -2.332729
     33          1           0        0.311709    2.615399   -2.633417
     34         29           0       -0.498958    0.591829   -0.995939
     35          6           0       -1.262357    3.003330    3.028401
     36          1           0       -2.054204    3.079896    3.782788
     37          1           0       -0.614645    2.160068    3.304056
     38          1           0       -0.667365    3.921208    3.083667
     39          6           0       -1.852538    2.825572    1.614254
     40          1           0       -1.039423    2.781560    0.873852
     41          1           0       -2.468852    3.697062    1.357899
     42          6           0       -2.720303    1.529857    1.510129
     43          1           0       -3.556368    1.590620    2.214566
     44          1           0       -2.109123    0.665648    1.801835
     45          6           0       -3.224155    1.308136    0.101344
     46          8           0       -2.410344    1.064969   -0.885451
     47          7           0       -4.536053    1.405866   -0.160230
     48          1           0       -4.877782    1.296169   -1.111696
     49          1           0       -5.212176    1.616629    0.566050
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2166830      0.1895475      0.1288221
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.7023857607 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50601.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.000477    0.003506    0.001243 Ang=   0.43 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59091706     A.U. after   17 cycles
            NFock= 17  Conv=0.31D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50601.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000162471   -0.000071913   -0.000059688
      3        6           0.000373361    0.000156692    0.001587941
      4        6          -0.000098733   -0.000065921   -0.000590385
      5        7          -0.000534910    0.000218056   -0.002182622
      6        6           0.000139269   -0.000556231    0.001327097
      7        7          -0.000355358    0.000300622   -0.001018348
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000314049    0.000390894   -0.000265362
     10        6           0.000635495    0.000177341   -0.000358653
     11        6           0.000288814   -0.000558819   -0.000270376
     12        7          -0.000155465   -0.000444995    0.000286068
     13        6           0.000025751   -0.000478292   -0.000142709
     14        7          -0.001920011    0.001053949    0.000067502
     15        1           0.000097436   -0.000261655    0.000139865
     16        1           0.000273691   -0.000058645    0.000046055
     17        1           0.000261263    0.000049825   -0.000124626
     18        1          -0.000156391   -0.000035902   -0.000015958
     19        1          -0.000015842    0.000159753    0.000056789
     20        1           0.000058083   -0.000065741    0.000032642
     21        1          -0.000150383    0.000052261   -0.000173114
     22        1           0.000043088    0.000113565    0.000051993
     23        1           0.000172652   -0.000150537   -0.000308488
     24        1          -0.000331531    0.000288105   -0.000269024
     25        1          -0.000035819    0.000062040    0.000087673
     26        1          -0.000362876    0.000122864    0.000330892
     27        1           0.000296444   -0.000159433    0.000193103
     28        1          -0.000184900   -0.000190273    0.000336166
     29        1           0.000048057   -0.000043796   -0.000008490
     30        1           0.000269283   -0.000018825   -0.000089330
     31        8          -0.001080802    0.001222840    0.000872517
     32        1           0.000102163   -0.000483680   -0.000840089
     33        1           0.000209637    0.000168988    0.000137248
     34       29           0.002304718    0.000116583    0.000460210
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000001347   -0.000060843    0.000143329
     37        1          -0.000092737   -0.000155778   -0.000013454
     38        1          -0.000294329    0.000014156    0.000045791
     39        6           0.000834678   -0.000161416    0.001021962
     40        1          -0.000079403    0.000083915   -0.000144962
     41        1          -0.000161114   -0.000094059   -0.000168830
     42        6          -0.001595262   -0.000094363   -0.000064676
     43        1          -0.000024761   -0.000270797    0.000194994
     44        1           0.000659326    0.000066511   -0.000106303
     45        6           0.000147056    0.003257585   -0.001971360
     46        8           0.000906901   -0.003840080    0.001776047
     47        7          -0.000215568   -0.000288935   -0.000655969
     48        1           0.000152105   -0.000068834    0.000302282
     49        1          -0.000177035    0.000138583    0.000131996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003840080 RMS     0.000684431

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002899071 RMS     0.000360153
 Search for a local minimum.
 Step number  13 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -5.29D-04 DEPred=-4.27D-04 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 4.01D-01 DXNew= 5.0454D+00 1.2043D+00
 Trust test= 1.24D+00 RLast= 4.01D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00179   0.00225   0.00230   0.00231   0.00236
     Eigenvalues ---    0.00273   0.00529   0.00652   0.00680   0.00855
     Eigenvalues ---    0.01238   0.01406   0.01534   0.01671   0.01884
     Eigenvalues ---    0.01900   0.01919   0.01954   0.02103   0.02225
     Eigenvalues ---    0.02256   0.02284   0.02316   0.02365   0.02537
     Eigenvalues ---    0.02648   0.02749   0.03170   0.03442   0.03612
     Eigenvalues ---    0.03972   0.04069   0.04382   0.04391   0.04745
     Eigenvalues ---    0.04901   0.05289   0.05312   0.05349   0.05350
     Eigenvalues ---    0.05401   0.05423   0.05477   0.05561   0.05573
     Eigenvalues ---    0.07327   0.08102   0.08622   0.09154   0.09451
     Eigenvalues ---    0.09589   0.11934   0.12175   0.12471   0.12775
     Eigenvalues ---    0.12934   0.12944   0.13711   0.14739   0.15360
     Eigenvalues ---    0.15938   0.15971   0.15990   0.15994   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16010   0.16014   0.16028
     Eigenvalues ---    0.16042   0.16072   0.16128   0.16272   0.18052
     Eigenvalues ---    0.21725   0.21865   0.22031   0.22760   0.22831
     Eigenvalues ---    0.22918   0.23538   0.24028   0.24096   0.24852
     Eigenvalues ---    0.25009   0.25052   0.26914   0.27379   0.27855
     Eigenvalues ---    0.28353   0.30346   0.31788   0.32090   0.32369
     Eigenvalues ---    0.33481   0.33565   0.33838   0.33853   0.33868
     Eigenvalues ---    0.33945   0.33956   0.33964   0.33986   0.34055
     Eigenvalues ---    0.34107   0.34165   0.34173   0.34188   0.34212
     Eigenvalues ---    0.34225   0.36172   0.36265   0.36354   0.36406
     Eigenvalues ---    0.39550   0.40009   0.42675   0.42926   0.44939
     Eigenvalues ---    0.45079   0.45138   0.45162   0.45308   0.45505
     Eigenvalues ---    0.50153   0.50833   0.51362   0.51616   0.53209
     Eigenvalues ---    0.53695   0.56234   0.700841000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.01994598D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.82475    0.56857   -0.78033    0.16003    0.22698
 Iteration  1 RMS(Cart)=  0.04154334 RMS(Int)=  0.00144305
 Iteration  2 RMS(Cart)=  0.00110970 RMS(Int)=  0.00128302
 New curvilinear step failed, DQL= 2.25D-05 SP=-4.06D-02.
 ITry= 1 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03786566 RMS(Int)=  0.00139595
 Iteration  2 RMS(Cart)=  0.00092583 RMS(Int)=  0.00128210
 New curvilinear step failed, DQL= 2.33D-05 SP=-3.27D-02.
 ITry= 2 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03422026 RMS(Int)=  0.00135917
 Iteration  2 RMS(Cart)=  0.00075909 RMS(Int)=  0.00128098
 New curvilinear step failed, DQL= 2.46D-05 SP=-2.55D-02.
 ITry= 3 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03062288 RMS(Int)=  0.00133130
 Iteration  2 RMS(Cart)=  0.00060961 RMS(Int)=  0.00127966
 New curvilinear step failed, DQL= 2.62D-05 SP=-1.93D-02.
 ITry= 4 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02709728 RMS(Int)=  0.00131084
 Iteration  2 RMS(Cart)=  0.00047782 RMS(Int)=  0.00127813
 New curvilinear step failed, DQL= 2.84D-05 SP=-1.39D-02.
 ITry= 5 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02367340 RMS(Int)=  0.00129628
 Iteration  2 RMS(Cart)=  0.00036337 RMS(Int)=  0.00127638
 New curvilinear step failed, DQL= 3.05D-05 SP=-9.21D-03.
 ITry= 6 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02042261 RMS(Int)=  0.00128622
 Iteration  2 RMS(Cart)=  0.00027201 RMS(Int)=  0.00127441
 New curvilinear step failed, DQL= 3.22D-05 SP=-5.25D-03.
 ITry= 7 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01744724 RMS(Int)=  0.00127937
 Iteration  2 RMS(Cart)=  0.00020850 RMS(Int)=  0.00127222
 New curvilinear step failed, DQL= 3.33D-05 SP=-1.80D-03.
 ITry= 8 IFail=1 DXMaxC= 9.44D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01491313 RMS(Int)=  0.00127466
 Iteration  2 RMS(Cart)=  0.00017653 RMS(Int)=  0.00126980
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00126980
 ITry= 9 IFail=0 DXMaxC= 8.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00083  -0.00001   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00032   0.00001   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00024   0.00000   0.00000   0.00000   3.45364
    X8        7.77061  -0.00041   0.00000   0.00000   0.00000   7.77061
    Y8        4.32173  -0.00009  -0.00001   0.00000   0.00000   4.32173
    Z8        4.84352  -0.00045   0.00000   0.00000   0.00000   4.84352
   X35       -5.43853  -0.00029   0.00001   0.00000   0.00000  -5.43853
   Y35       -6.71217  -0.00005   0.00000   0.00000   0.00000  -6.71217
   Z35        4.72043   0.00048   0.00000   0.00000   0.00000   4.72043
    R1        2.93440   0.00029   0.00113  -0.00038   0.00085   2.93525
    R2        2.07057   0.00030  -0.00010   0.00082  -0.00005   2.07053
    R3        2.07005  -0.00025   0.00083  -0.00113   0.00047   2.07052
    R4        2.07332   0.00021   0.00070   0.00010   0.00106   2.07438
    R5        2.83786   0.00030  -0.00047   0.00069  -0.00020   2.83766
    R6        2.06948   0.00014   0.00076   0.00000   0.00076   2.07024
    R7        2.07565   0.00008   0.00077  -0.00027   0.00072   2.07636
    R8        2.61778   0.00027   0.00016   0.00020  -0.00020   2.61759
    R9        2.65285   0.00001   0.00005   0.00041   0.00037   2.65322
   R10        2.66189   0.00016   0.00003   0.00011  -0.00008   2.66182
   R11        2.03730   0.00002   0.00054  -0.00021   0.00050   2.03780
   R12        2.57680   0.00028  -0.00024   0.00063   0.00027   2.57707
   R13        1.91786   0.00004   0.00032  -0.00005   0.00031   1.91817
   R14        2.54619  -0.00021  -0.00023  -0.00010  -0.00023   2.54596
   R15        2.03638   0.00005   0.00015   0.00013   0.00017   2.03656
   R16        3.71635   0.00050   0.00029   0.00326   0.00088   3.71723
   R17        2.93388   0.00036   0.00260  -0.00120   0.00215   2.93604
   R18        2.07323   0.00035   0.00188  -0.00031   0.00169   2.07492
   R19        2.06999   0.00051   0.00161   0.00025   0.00187   2.07186
   R20        2.06888   0.00009   0.00035   0.00009   0.00040   2.06928
   R21        2.84099   0.00043   0.00041   0.00040   0.00039   2.84139
   R22        2.06883   0.00051   0.00205   0.00004   0.00205   2.07088
   R23        2.07548   0.00037   0.00186  -0.00030   0.00180   2.07728
   R24        2.61878   0.00018  -0.00022   0.00023   0.00057   2.61935
   R25        2.65490   0.00010   0.00125  -0.00080   0.00070   2.65560
   R26        2.66005  -0.00025  -0.00098  -0.00031  -0.00079   2.65927
   R27        2.03488   0.00022   0.00089  -0.00053   0.00079   2.03566
   R28        2.57703   0.00027   0.00123  -0.00074   0.00051   2.57754
   R29        1.91770   0.00005   0.00036  -0.00025   0.00031   1.91801
   R30        2.54704   0.00055   0.00116   0.00060   0.00129   2.54833
   R31        2.03688   0.00016   0.00080  -0.00033   0.00073   2.03762
   R32        3.74373  -0.00088  -0.00468  -0.00209  -0.00487   3.73886
   R33        1.84437   0.00074   0.00131   0.00039   0.00140   1.84577
   R34        1.84393  -0.00011   0.00164  -0.00117   0.00141   1.84534
   R35        3.79075   0.00007  -0.00648   0.00093  -0.00629   3.78446
   R36        3.72687   0.00143   0.01128   0.00269   0.01063   3.73750
   R37        2.07180   0.00014   0.00088   0.00003   0.00121   2.07301
   R38        2.07578  -0.00016   0.00107  -0.00151   0.00039   2.07617
   R39        2.06972   0.00028  -0.00004   0.00091   0.00024   2.06996
   R40        2.91516  -0.00024  -0.00058  -0.00059  -0.00077   2.91439
   R41        2.07980   0.00017   0.00038   0.00035   0.00046   2.08026
   R42        2.07445   0.00021   0.00140  -0.00025   0.00135   2.07580
   R43        2.95350  -0.00058   0.00117  -0.00403   0.00027   2.95377
   R44        2.06917   0.00032   0.00077   0.00040   0.00085   2.07002
   R45        2.07482   0.00023   0.00132  -0.00003   0.00131   2.07613
   R46        2.85824   0.00055  -0.00032   0.00214   0.00005   2.85829
   R47        2.46041  -0.00290  -0.00086  -0.00409  -0.00101   2.45940
   R48        2.53466   0.00013  -0.00029   0.00038  -0.00020   2.53446
   R49        1.92168  -0.00019   0.00037  -0.00067   0.00024   1.92191
   R50        1.91698  -0.00003   0.00018  -0.00026   0.00013   1.91710
    A1        1.94160  -0.00011   0.00060  -0.00124   0.00048   1.94208
    A2        1.91310   0.00028  -0.00036   0.00216   0.00021   1.91332
    A3        1.95619  -0.00028   0.00058  -0.00320  -0.00019   1.95600
    A4        1.88383  -0.00002  -0.00043   0.00108  -0.00005   1.88378
    A5        1.89180   0.00010   0.00046  -0.00034   0.00023   1.89203
    A6        1.87471   0.00004  -0.00093   0.00176  -0.00072   1.87399
    A7        1.96578  -0.00014  -0.00125  -0.00072  -0.00096   1.96483
    A8        1.91003  -0.00003   0.00061  -0.00079   0.00011   1.91013
    A9        1.91629  -0.00001   0.00086  -0.00107   0.00071   1.91700
   A10        1.89099   0.00011   0.00042   0.00163   0.00063   1.89162
   A11        1.91955   0.00008   0.00010   0.00050   0.00008   1.91963
   A12        1.85789   0.00000  -0.00071   0.00055  -0.00055   1.85733
   A13        2.29854   0.00015   0.00102  -0.00059   0.00032   2.29886
   A14        2.15357   0.00004  -0.00071   0.00066   0.00021   2.15378
   A15        1.82924  -0.00018   0.00009  -0.00043  -0.00010   1.82914
   A16        1.90591   0.00016  -0.00018   0.00027   0.00020   1.90611
   A17        2.23604   0.00000  -0.00005   0.00049  -0.00009   2.23595
   A18        2.14121  -0.00016   0.00005  -0.00076  -0.00024   2.14097
   A19        1.91513   0.00003  -0.00025   0.00030  -0.00014   1.91499
   A20        2.18259  -0.00011  -0.00007  -0.00046  -0.00010   2.18249
   A21        2.18507   0.00010   0.00041   0.00014   0.00050   2.18557
   A22        1.90295   0.00013   0.00042  -0.00034   0.00011   1.90306
   A23        2.17663  -0.00017  -0.00015  -0.00059  -0.00022   2.17642
   A24        2.20359   0.00004  -0.00014   0.00095   0.00010   2.20369
   A25        1.87141  -0.00012  -0.00011   0.00021   0.00001   1.87142
   A26        2.16385  -0.00037   0.00244  -0.00382   0.00033   2.16418
   A27        2.24658   0.00049  -0.00231   0.00380  -0.00021   2.24636
   A28        1.95671  -0.00008   0.00012  -0.00072   0.00012   1.95683
   A29        1.94369  -0.00009  -0.00005  -0.00101  -0.00030   1.94339
   A30        1.91403   0.00002  -0.00153   0.00124  -0.00124   1.91279
   A31        1.88907   0.00003   0.00104  -0.00089   0.00081   1.88988
   A32        1.87272   0.00011   0.00046   0.00103   0.00074   1.87346
   A33        1.88486   0.00003  -0.00001   0.00045  -0.00007   1.88479
   A34        1.98209  -0.00003  -0.00163   0.00079  -0.00145   1.98064
   A35        1.90943   0.00001  -0.00038   0.00079  -0.00007   1.90935
   A36        1.91173  -0.00005   0.00135  -0.00168   0.00084   1.91257
   A37        1.88752   0.00001   0.00024  -0.00044   0.00015   1.88766
   A38        1.91314   0.00006   0.00035   0.00071   0.00049   1.91362
   A39        1.85555   0.00000   0.00016  -0.00021   0.00013   1.85568
   A40        2.30393  -0.00053  -0.00204  -0.00128  -0.00135   2.30258
   A41        2.14977   0.00069   0.00170   0.00203   0.00107   2.15084
   A42        1.82939  -0.00015   0.00024  -0.00078   0.00030   1.82968
   A43        1.90610   0.00033   0.00028   0.00099   0.00005   1.90615
   A44        2.24130  -0.00021  -0.00029  -0.00122  -0.00028   2.24102
   A45        2.13578  -0.00012  -0.00005   0.00018   0.00024   2.13602
   A46        1.91389   0.00006  -0.00052   0.00051  -0.00041   1.91348
   A47        2.18293   0.00000   0.00049  -0.00038   0.00041   2.18334
   A48        2.18636  -0.00006   0.00001  -0.00013  -0.00002   2.18635
   A49        1.90360  -0.00007  -0.00054   0.00039  -0.00009   1.90352
   A50        2.17906  -0.00020  -0.00079  -0.00018  -0.00100   2.17806
   A51        2.20053   0.00027   0.00130  -0.00019   0.00108   2.20161
   A52        1.87175  -0.00016   0.00051  -0.00117   0.00020   1.87195
   A53        2.22906   0.00021   0.00124   0.00324   0.00436   2.23343
   A54        2.18135  -0.00005  -0.00172  -0.00235  -0.00433   2.17702
   A55        1.98550  -0.00011   0.00039  -0.00276  -0.00013   1.98537
   A56        2.04114   0.00068  -0.00368   0.01086  -0.00149   2.03965
   A57        2.24940  -0.00060   0.00338  -0.01151   0.00111   2.25050
   A58        1.67127   0.00040  -0.00268   0.00064  -0.00137   1.66989
   A59        1.60895  -0.00086   0.00711  -0.01436   0.00163   1.61058
   A60        2.89973  -0.00009  -0.01432   0.01044  -0.00748   2.89225
   A61        2.81327   0.00080  -0.00215   0.01660   0.00072   2.81399
   A62        1.63229  -0.00046   0.00706  -0.00510   0.00537   1.63766
   A63        1.43322   0.00081  -0.00224   0.01247  -0.00357   1.42965
   A64        1.88265  -0.00009  -0.00078  -0.00078  -0.00090   1.88175
   A65        1.87456  -0.00008   0.00028  -0.00098  -0.00019   1.87438
   A66        1.94175   0.00006  -0.00018   0.00037  -0.00026   1.94149
   A67        1.88637  -0.00008   0.00022  -0.00002   0.00040   1.88677
   A68        1.94677   0.00007   0.00033   0.00044   0.00065   1.94742
   A69        1.92907   0.00010   0.00013   0.00087   0.00027   1.92934
   A70        1.91629  -0.00005  -0.00009   0.00061  -0.00019   1.91610
   A71        1.91494  -0.00017  -0.00059  -0.00053  -0.00033   1.91461
   A72        1.94875   0.00035   0.00204  -0.00004   0.00180   1.95055
   A73        1.86443   0.00000   0.00073  -0.00162   0.00037   1.86480
   A74        1.90946  -0.00009  -0.00222   0.00243  -0.00166   1.90780
   A75        1.90803  -0.00005   0.00007  -0.00092  -0.00006   1.90797
   A76        1.91248  -0.00033   0.00128  -0.00448   0.00055   1.91303
   A77        1.90263   0.00041   0.00055   0.00396   0.00108   1.90371
   A78        1.94823   0.00055  -0.00206   0.00881  -0.00018   1.94805
   A79        1.87318   0.00003  -0.00050  -0.00003  -0.00046   1.87271
   A80        1.93157  -0.00011   0.00253  -0.00458   0.00173   1.93330
   A81        1.89390  -0.00056  -0.00180  -0.00387  -0.00276   1.89114
   A82        2.12362   0.00105  -0.00164   0.00379  -0.00275   2.12087
   A83        2.09069  -0.00094  -0.00106  -0.00175  -0.00022   2.09047
   A84        2.06821  -0.00011   0.00256  -0.00172   0.00296   2.07117
   A85        2.09820   0.00039   0.00013   0.00317   0.00091   2.09911
   A86        2.12636  -0.00044  -0.00131  -0.00277  -0.00171   2.12465
   A87        2.05818   0.00005   0.00102  -0.00042   0.00108   2.05926
   A88        2.69246   0.00021   0.01215   0.02359   0.00784   2.70030
   A89        2.42730  -0.00061   0.00513  -0.01497   0.00096   2.42825
    D1       -1.03096   0.00005   0.00007  -0.00888  -0.00142  -1.03238
    D2        1.07354   0.00008   0.00020  -0.00783  -0.00117   1.07236
    D3        3.10678   0.00005   0.00019  -0.00824  -0.00137   3.10541
    D4       -3.11304  -0.00004   0.00046  -0.01084  -0.00179  -3.11483
    D5       -1.00854  -0.00001   0.00059  -0.00979  -0.00155  -1.01009
    D6        1.02470  -0.00004   0.00057  -0.01020  -0.00174   1.02296
    D7        1.09025  -0.00010   0.00149  -0.01245  -0.00091   1.08934
    D8       -3.08844  -0.00006   0.00162  -0.01140  -0.00067  -3.08911
    D9       -1.05520  -0.00010   0.00161  -0.01182  -0.00086  -1.05606
   D10        1.81752   0.00004   0.01710  -0.03591   0.00962   1.82714
   D11       -1.24881  -0.00023   0.00621  -0.02828   0.00018  -1.24864
   D12       -0.29786   0.00009   0.01685  -0.03558   0.00966  -0.28820
   D13        2.91898  -0.00018   0.00596  -0.02795   0.00022   2.91921
   D14       -2.32204  -0.00001   0.01740  -0.03743   0.00992  -2.31213
   D15        0.89481  -0.00028   0.00651  -0.02980   0.00048   0.89528
   D16       -3.07802   0.00038   0.00271   0.00302   0.00313  -3.07489
   D17        0.05616   0.00002  -0.00929   0.00447  -0.00845   0.04771
   D18       -0.00141   0.00061   0.01208  -0.00352   0.01129   0.00988
   D19        3.13277   0.00026   0.00008  -0.00207  -0.00029   3.13248
   D20        3.09392  -0.00067  -0.01008  -0.00340  -0.01061   3.08332
   D21       -0.07634  -0.00005   0.00227  -0.00426   0.00147  -0.07487
   D22        0.01043  -0.00089  -0.01852   0.00251  -0.01790  -0.00748
   D23        3.12335  -0.00027  -0.00618   0.00165  -0.00583   3.11752
   D24       -0.00807  -0.00013  -0.00153   0.00333  -0.00083  -0.00890
   D25        3.08193  -0.00014   0.00003   0.00716   0.00162   3.08355
   D26        3.14045   0.00020   0.00966   0.00197   0.00999  -3.13274
   D27       -0.05274   0.00018   0.01122   0.00580   0.01244  -0.04030
   D28       -0.01594   0.00084   0.01831  -0.00051   0.01811   0.00217
   D29        3.13062   0.00040   0.00705  -0.00242   0.00650   3.13711
   D30       -3.12882   0.00023   0.00592   0.00037   0.00602  -3.12279
   D31        0.01775  -0.00022  -0.00534  -0.00155  -0.00559   0.01215
   D32        0.01459  -0.00044  -0.01024  -0.00170  -0.01054   0.00405
   D33       -3.07217  -0.00039  -0.01208  -0.00546  -0.01316  -3.08533
   D34       -3.13207   0.00001   0.00125   0.00025   0.00130  -3.13077
   D35        0.06436   0.00007  -0.00059  -0.00352  -0.00132   0.06304
   D36       -2.31364   0.00079  -0.00441   0.02514   0.00175  -2.31189
   D37        1.12596   0.00012  -0.00432   0.01323   0.00082   1.12678
   D38       -0.01332   0.00006  -0.00708   0.03927  -0.00360  -0.01692
   D39        0.76477   0.00074  -0.00238   0.02964   0.00475   0.76953
   D40       -2.07881   0.00007  -0.00229   0.01773   0.00383  -2.07498
   D41        3.06510   0.00001  -0.00505   0.04377  -0.00059   3.06450
   D42       -1.08222   0.00006  -0.00043   0.00606   0.00093  -1.08129
   D43        3.09048   0.00006   0.00063   0.00553   0.00177   3.09225
   D44        1.06300   0.00008  -0.00012   0.00628   0.00117   1.06417
   D45        1.03734  -0.00002   0.00097   0.00367   0.00184   1.03918
   D46       -1.07314  -0.00002   0.00202   0.00314   0.00268  -1.07046
   D47       -3.10062   0.00000   0.00128   0.00390   0.00208  -3.09854
   D48        3.12261  -0.00003  -0.00007   0.00440   0.00075   3.12337
   D49        1.01213  -0.00003   0.00098   0.00387   0.00159   1.01372
   D50       -1.01535  -0.00001   0.00024   0.00462   0.00100  -1.01435
   D51       -1.93532   0.00001  -0.00524  -0.00138  -0.00578  -1.94110
   D52        1.18854   0.00005  -0.00364  -0.00345  -0.00458   1.18396
   D53        0.18743   0.00001  -0.00662  -0.00018  -0.00671   0.18071
   D54       -2.97190   0.00005  -0.00502  -0.00225  -0.00551  -2.97741
   D55        2.20342   0.00006  -0.00609  -0.00029  -0.00622   2.19720
   D56       -0.95591   0.00009  -0.00449  -0.00236  -0.00501  -0.96092
   D57        3.13419  -0.00040  -0.00672   0.00120  -0.00649   3.12770
   D58       -0.01243  -0.00014  -0.00181  -0.01185  -0.00426  -0.01669
   D59        0.00796  -0.00044  -0.00818   0.00296  -0.00754   0.00042
   D60       -3.13867  -0.00018  -0.00327  -0.01008  -0.00531   3.13921
   D61       -3.13793   0.00030   0.00660  -0.00318   0.00586  -3.13207
   D62        0.00165   0.00008   0.00234  -0.00333   0.00158   0.00324
   D63       -0.00997   0.00033   0.00772  -0.00478   0.00677  -0.00320
   D64        3.12961   0.00011   0.00345  -0.00494   0.00249   3.13211
   D65       -0.00322   0.00040   0.00584  -0.00013   0.00573   0.00251
   D66       -3.09781   0.00037  -0.00079   0.00663   0.00041  -3.09740
   D67       -3.14015   0.00016   0.00129   0.01198   0.00366  -3.13649
   D68        0.04845   0.00013  -0.00533   0.01873  -0.00166   0.04679
   D69        0.00835  -0.00008  -0.00437   0.00490  -0.00343   0.00491
   D70       -3.13103  -0.00021  -0.00336  -0.00315  -0.00394  -3.13498
   D71       -3.13123   0.00013  -0.00009   0.00506   0.00085  -3.13038
   D72        0.01257   0.00001   0.00092  -0.00299   0.00034   0.01291
   D73       -0.00315  -0.00019  -0.00087  -0.00291  -0.00136  -0.00451
   D74        3.09306  -0.00015   0.00573  -0.00924   0.00403   3.09709
   D75        3.13620  -0.00007  -0.00190   0.00526  -0.00085   3.13535
   D76       -0.05077  -0.00003   0.00470  -0.00107   0.00455  -0.04623
   D77        0.64233   0.00003   0.00429  -0.02798   0.00171   0.64403
   D78        2.64088  -0.00042   0.01422  -0.05098   0.00383   2.64471
   D79       -2.31940   0.00021   0.01874  -0.03803   0.00818  -2.31123
   D80       -2.44447  -0.00001  -0.00355  -0.02017  -0.00465  -2.44912
   D81       -0.44592  -0.00045   0.00638  -0.04317  -0.00253  -0.44844
   D82        0.87698   0.00018   0.01090  -0.03022   0.00182   0.87881
   D83       -2.99732  -0.00032  -0.02625  -0.02181  -0.03333  -3.03065
   D84        1.27793  -0.00005  -0.03443  -0.00067  -0.03497   1.24297
   D85       -0.07717  -0.00039  -0.04202  -0.00919  -0.04074  -0.11791
   D86        0.28160  -0.00003  -0.02792   0.01080  -0.02848   0.25312
   D87       -1.72633   0.00025  -0.03610   0.03193  -0.03012  -1.75644
   D88       -3.08143  -0.00009  -0.04369   0.02341  -0.03589  -3.11732
   D89       -0.25847  -0.00048  -0.00691  -0.02545  -0.02076  -0.27922
   D90        2.97741  -0.00077  -0.02019  -0.04647  -0.03507   2.94233
   D91        1.48554   0.00004  -0.00874  -0.01305  -0.01004   1.47550
   D92       -1.56178  -0.00026  -0.02203  -0.03407  -0.02435  -1.58613
   D93       -1.98409   0.00085  -0.01039   0.00380  -0.00919  -1.99328
   D94        1.25178   0.00055  -0.02367  -0.01722  -0.02351   1.22827
   D95        3.11231  -0.00006   0.00564  -0.00242   0.00505   3.11736
   D96        1.06827   0.00008   0.00516  -0.00049   0.00491   1.07318
   D97       -1.04994   0.00003   0.00413   0.00105   0.00402  -1.04592
   D98       -1.06783  -0.00008   0.00474  -0.00287   0.00417  -1.06366
   D99       -3.11186   0.00006   0.00426  -0.00094   0.00402  -3.10784
   D100       1.05311   0.00001   0.00323   0.00061   0.00313   1.05624
   D101       1.03131  -0.00006   0.00532  -0.00201   0.00529   1.03660
   D102      -1.01272   0.00007   0.00484  -0.00008   0.00514  -1.00758
   D103      -3.13094   0.00002   0.00381   0.00146   0.00425  -3.12668
   D104       1.06055  -0.00006  -0.00962  -0.01870  -0.01306   1.04749
   D105      -0.98469  -0.00014  -0.01009  -0.01840  -0.01344  -0.99813
   D106      -3.07662  -0.00006  -0.00692  -0.02169  -0.01060  -3.08722
   D107      -3.09775   0.00004  -0.00992  -0.01628  -0.01325  -3.11101
   D108       1.14019  -0.00004  -0.01038  -0.01599  -0.01363   1.12656
   D109      -0.95174   0.00004  -0.00722  -0.01927  -0.01079  -0.96253
   D110      -1.06166  -0.00003  -0.01026  -0.01738  -0.01379  -1.07545
   D111      -3.10691  -0.00012  -0.01072  -0.01708  -0.01416  -3.12107
   D112       1.08435  -0.00004  -0.00756  -0.02036  -0.01132   1.07303
   D113       1.13324   0.00019   0.00549  -0.00479   0.00314   1.13638
   D114      -1.96862   0.00018   0.00584  -0.01437   0.00343  -1.96518
   D115      -3.01485   0.00007   0.00744  -0.00764   0.00494  -3.00991
   D116       0.16648   0.00006   0.00780  -0.01722   0.00523   0.17171
   D117      -0.96382  -0.00029   0.00726  -0.01262   0.00371  -0.96011
   D118       2.21751  -0.00030   0.00762  -0.02220   0.00400   2.22151
   D119       3.09733   0.00021   0.01375   0.00572   0.01400   3.11133
   D120      -0.01158   0.00005   0.00072   0.00671   0.00117  -0.01041
   D121      -0.00578   0.00017   0.01425  -0.00368   0.01441   0.00862
   D122      -3.11469   0.00002   0.00122  -0.00269   0.00158  -3.11311
         Item               Value     Threshold  Converged?
 Maximum Force            0.002896     0.000450     NO 
 RMS     Force            0.000358     0.000300     NO 
 Maximum Displacement     0.081603     0.001800     NO 
 RMS     Displacement     0.014954     0.001200     NO 
 Predicted change in Energy=-1.015061D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.163874    2.726134    0.390917
      3          6           0       -2.905287    2.029273   -0.039452
      4          6           0       -2.591409    0.685722   -0.162097
      5          7           0       -1.714156    2.705518   -0.347967
      6          6           0       -0.732563    1.802420   -0.631936
      7          7           0       -1.236144    0.557491   -0.523884
      8          6           0        4.112032    2.286963    2.563082
      9          6           0        3.280006    1.057978    3.022712
     10          6           0        2.651421    0.300911    1.885814
     11          6           0        1.331082    0.148386    1.492469
     12          7           0        3.394474   -0.428804    0.942308
     13          6           0        2.550492   -0.993050    0.031405
     14          7           0        1.281534   -0.655557    0.338564
     15          1           0       -3.852106    2.521173    2.560906
     16          1           0       -5.012127    3.779656    2.101729
     17          1           0       -3.280244    4.074079    1.907885
     18          1           0       -4.989368    2.007296    0.346167
     19          1           0       -4.411047    3.527460   -0.319059
     20          1           0       -3.233860   -0.165234   -0.000890
     21          1           0       -1.605884    3.714517   -0.371013
     22          1           0        0.277892    2.059886   -0.904201
     23          1           0        4.957918    1.998393    1.925263
     24          1           0        3.493301    3.003683    2.010326
     25          1           0        4.523540    2.800048    3.438561
     26          1           0        2.480835    1.390280    3.694887
     27          1           0        3.916390    0.381122    3.610279
     28          1           0        0.444738    0.551190    1.953514
     29          1           0        4.405620   -0.516673    0.937423
     30          1           0        2.861912   -1.609852   -0.796374
     31          8           0       -1.466168   -1.702142   -2.265861
     32          1           0       -1.355373   -2.611117   -2.605729
     33          1           0       -2.061215   -1.149317   -2.807963
     34         29           0       -0.308881   -1.165982   -0.721898
     35          6           0       -2.877943   -3.551930    2.497945
     36          1           0       -2.732165   -4.403995    3.173313
     37          1           0       -2.530944   -2.648110    3.017329
     38          1           0       -3.954849   -3.452362    2.324141
     39          6           0       -2.131699   -3.761748    1.164693
     40          1           0       -2.314127   -2.905847    0.496880
     41          1           0       -2.525664   -4.652051    0.655989
     42          6           0       -0.592873   -3.928893    1.382067
     43          1           0       -0.404171   -4.798475    2.020920
     44          1           0       -0.206814   -3.045958    1.909705
     45          6           0        0.144625   -4.058665    0.067899
     46          8           0        0.185573   -3.079808   -0.788814
     47          7           0        0.735427   -5.219293   -0.252499
     48          1           0        1.210788   -5.323190   -1.145580
     49          1           0        0.710824   -6.020178    0.369725
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553266   0.000000
     3  C    2.541339   1.501624   0.000000
     4  C    3.605075   2.634720   1.385168   0.000000
     5  N    3.257045   2.558807   1.404023   2.209908   0.000000
     6  C    4.404628   3.697753   2.263455   2.218799   1.363726
     7  N    4.591189   3.756525   2.277467   1.408572   2.207592
     8  C    8.270351   8.567485   7.488815   7.411255   6.526398
     9  C    7.771463   8.069724   6.969800   6.689926   6.246401
    10  C    7.356301   7.386790   6.129509   5.641745   5.461701
    11  C    6.259371   6.168691   4.881735   4.290951   4.381736
    12  N    8.387210   8.208916   6.833226   6.188108   6.130815
    13  C    8.090044   7.684029   6.237386   5.412474   5.657787
    14  N    6.817537   6.410229   4.988053   4.129089   4.554372
    15  H    1.095677   2.201831   2.810746   3.517525   3.614741
    16  H    1.095672   2.180898   3.476675   4.534006   4.246339
    17  H    1.097715   2.213357   2.848499   4.029923   3.068299
    18  H    2.178446   1.095522   2.119570   2.784797   3.419992
    19  H    2.185900   1.098765   2.142442   3.378046   2.819511
    20  H    4.011322   3.062425   2.219303   1.078358   3.266676
    21  H    3.321463   2.846182   2.153701   3.191943   1.015053
    22  H    5.277779   4.674452   3.298690   3.266792   2.166678
    23  H    9.115037   9.278519   8.105001   7.941821   7.084079
    24  H    7.563684   7.831465   6.789181   6.864114   5.724339
    25  H    8.750172   9.206778   8.238819   8.249704   7.297642
    26  H    7.069152   7.540086   6.585128   6.410959   5.972644
    27  H    8.683242   9.008554   7.910260   7.528284   7.264543
    28  H    5.284467   5.330234   4.168850   3.702986   3.820834
    29  H    9.333811   9.178817   7.802915   7.184227   7.034657
    30  H    8.888709   8.340989   6.861249   5.950687   6.305861
    31  O    6.970923   5.826296   4.577272   3.375483   4.813240
    32  H    7.874844   6.734524   5.524602   4.285822   5.787298
    33  H    6.734757   5.447305   4.298900   3.263293   4.586042
    34  Cu   6.371837   5.589982   4.173333   2.992010   4.135594
    35  C    6.993313   6.745908   6.130984   5.011549   6.972035
    36  H    7.940421   7.786543   7.192967   6.086871   7.998808
    37  H    6.263531   6.200565   5.600175   4.607261   6.376025
    38  H    6.779151   6.477257   6.061063   5.016383   7.076748
    39  C    7.358207   6.842593   5.965260   4.663872   6.654924
    40  H    6.590491   5.928913   4.999254   3.662036   5.706238
    41  H    8.190925   7.562514   6.728139   5.400501   7.469960
    42  C    8.037564   7.617336   6.547344   5.260538   6.947352
    43  H    8.895395   8.568081   7.557702   6.294918   7.977317
    44  H    7.432294   7.161151   6.069509   4.889182   6.359925
    45  C    8.663513   8.043694   6.810028   5.481605   7.027246
    46  O    8.104847   7.349722   6.018111   4.720553   6.105187
    47  N   10.002636   9.356652   8.114302   6.778290   8.295312
    48  H   10.542077   9.799971   8.498489   7.178508   8.582053
    49  H   10.579018  10.013047   8.833875   7.493776   9.084788
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347263   0.000000
     8  C    5.823489   6.412755   0.000000
     9  C    5.478262   5.764065   1.553683   0.000000
    10  C    4.477157   4.581009   2.556654   1.503598   0.000000
    11  C    3.392279   3.289939   3.667889   2.639565   1.386102
    12  N    4.948640   4.956321   3.243022   2.559629   1.405282
    13  C    4.362697   4.129302   4.427899   3.699571   2.263484
    14  N    3.322665   2.924723   4.649583   3.759620   2.277148
    15  H    4.521326   4.496136   7.967581   7.295288   6.905155
    16  H    5.449500   5.615536   9.256957   8.775831   8.418922
    17  H    4.254621   4.739013   7.633401   7.305929   7.030073
    18  H    4.372533   4.116505   9.371681   8.743434   7.978967
    19  H    4.074911   4.352319   9.082315   8.741743   8.071588
    20  H    3.244436   2.187858   8.157778   7.284838   6.197860
    21  H    2.118227   3.182278   6.583418   6.515097   5.905135
    22  H    1.077700   2.166596   5.174384   5.043526   4.063473
    23  H    6.241734   6.814758   1.098002   2.214534   2.864076
    24  H    5.126646   5.896925   1.096383   2.203676   2.833591
    25  H    6.722412   7.341934   1.095015   2.180394   3.487340
    26  H    5.405293   5.683969   2.178492   1.095864   2.118624
    27  H    6.452073   6.608405   2.183375   1.099251   2.140178
    28  H    3.104217   2.993811   4.102868   3.072257   2.221862
    29  H    5.851666   5.926107   3.254126   2.845165   2.155250
    30  H    4.958920   4.643887   5.294707   4.677343   3.299918
    31  O    3.935714   2.862400   8.387370   7.623217   6.180871
    32  H    4.874737   3.793200   8.977768   8.162618   6.686423
    33  H    3.900406   2.968325   8.874973   8.209602   6.807617
    34  Cu   2.999835   1.967075   6.500646   5.643422   4.208958
    35  C    6.562612   5.358572   9.108055   7.710186   6.767049
    36  H    7.549696   6.365822   9.590847   8.124163   7.264764
    37  H    6.029803   4.948998   8.287969   6.892188   6.069099
    38  H    6.836246   5.619744   9.903106   8.554198   7.610650
    39  C    6.012106   4.723255   8.804917   7.481212   6.316918
    40  H    5.093461   3.768118   8.516454   7.306577   6.071993
    41  H    6.821595   5.494933   9.790094   8.480072   7.269561
    42  C    6.076485   4.916715   7.884656   6.523786   5.354479
    43  H    7.121608   5.987869   8.419825   6.991050   5.946312
    44  H    5.499374   4.468413   6.893431   5.498999   4.401319
    45  C    5.967541   4.854444   7.888806   6.688914   5.347405
    46  O    4.970285   3.914257   7.446779   6.420632   4.966216
    47  N    7.183552   6.109989   8.699013   7.523697   6.222223
    48  H    7.403699   6.399718   8.949068   7.897824   6.549450
    49  H    8.017464   6.917727   9.240542   7.983691   6.783849
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.212106   0.000000
    13  C    2.219132   1.363974   0.000000
    14  N    1.407223   2.209172   1.348519   0.000000
    15  H    5.799751   7.989690   7.729256   6.433092   0.000000
    16  H    7.334413   9.472398   9.179225   7.898736   1.772081
    17  H    6.070253   8.109264   7.949495   6.755889   1.779038
    18  H    6.687125   8.750930   8.121000   6.812859   2.542146
    19  H    6.904478   8.841336   8.307880   7.094757   3.101487
    20  H    4.813229   6.700291   5.843377   4.554605   3.763218
    21  H    4.981528   6.625368   6.292741   5.285662   3.881460
    22  H    3.241461   4.395027   3.919246   3.150459   5.410789
    23  H    4.094359   3.049892   4.281487   4.803838   8.848382
    24  H    3.618851   3.596164   4.558387   4.590940   7.381799
    25  H    4.583707   4.234567   5.467104   5.662313   8.426120
    26  H    2.777567   3.423521   4.371066   4.109584   6.532303
    27  H    3.350090   2.836626   4.069689   4.326811   8.125917
    28  H    1.077227   3.268619   3.242435   2.182780   4.765777
    29  H    3.194239   1.014968   2.118797   3.183996   8.947303
    30  H    3.267055   2.168297   1.078260   2.167108   8.568240
    31  O    5.037272   5.961508   4.681218   3.927879   6.843009
    32  H    5.623800   6.317602   4.982810   4.409802   7.698584
    33  H    5.628982   6.659446   5.417959   4.617186   6.745706
    34  Cu   3.052944   4.126482   2.961990   1.978518   6.076706
    35  C    5.693787   7.177544   6.488420   5.509370   6.151060
    36  H    6.329248   7.636441   7.029410   6.180321   7.041823
    37  H    5.006080   6.658950   6.121762   5.067647   5.354931
    38  H    6.449661   8.066220   7.322863   6.259740   5.979109
    39  C    5.233301   6.457287   5.556343   4.688398   6.662155
    40  H    4.858712   6.238771   5.247854   4.244720   6.006508
    41  H    6.214369   7.277762   6.288542   5.528787   7.539450
    42  C    4.509767   5.323809   4.508238   3.913698   7.322268
    43  H    5.268946   5.889578   5.212433   4.778671   8.109074
    44  H    3.569740   4.555724   3.917293   3.224544   6.686192
    45  C    4.597430   4.949949   3.897117   3.598189   8.092170
    46  O    4.115541   4.507954   3.258858   2.889482   7.674273
    47  N    5.675535   5.607751   4.608274   4.634142   9.427381
    48  H    6.075518   5.751763   4.682970   4.898417  10.045147
    49  H    6.300512   6.228426   5.363847   5.394983   9.928559
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767393   0.000000
    18  H    2.494750   3.103491   0.000000
    19  H    2.507013   2.556714   1.757236   0.000000
    20  H    4.810966   4.649445   2.814630   3.888829   0.000000
    21  H    4.209654   2.850639   3.857060   2.811873   4.223714
    22  H    6.322778   4.962372   5.413890   4.947961   4.254354
    23  H   10.129454   8.495651  10.071847   9.754616   8.688876
    24  H    8.541241   6.858364   8.701602   8.257063   7.703357
    25  H    9.678621   8.053892  10.034280   9.719860   8.988880
    26  H    8.024448   6.601984   8.209663   8.256957   6.981127
    27  H    9.671824   8.266052   9.623481   9.730640   8.029017
    28  H    6.342108   5.127214   5.850924   6.132000   4.226705
    29  H   10.416717   9.004960   9.746065   9.780970   7.704906
    30  H    9.972276   8.794667   8.719618   8.917159   6.314915
    31  O    7.854921   7.353622   5.744176   6.309603   3.258361
    32  H    8.739221   8.292749   6.576423   7.228287   4.036861
    33  H    7.556966   7.142067   5.337304   5.795567   3.197370
    34  Cu   7.385982   6.572899   5.754773   6.246475   3.174406
    35  C    7.646168   7.659375   6.324022   7.771981   4.223809
    36  H    8.562632   8.589496   7.361547   8.827417   5.319244
    37  H    6.950595   6.854207   5.903538   7.266632   3.970946
    38  H    7.312277   7.568070   5.898346   7.477469   4.090331
    39  C    8.126972   7.954349   6.489848   7.780071   3.938053
    40  H    7.385845   7.186355   5.596303   6.815444   2.933368
    41  H    8.908780   8.847711   7.107231   8.450432   4.589615
    42  C    8.914563   8.458487   7.459262   8.548069   4.801303
    43  H    9.737767   9.327743   8.375401   9.531618   5.793253
    44  H    8.349666   7.755057   7.131118   8.114973   4.594774
    45  C    9.600408   9.014256   7.951805   8.857380   5.155357
    46  O    9.078743   8.394175   7.344850   8.062603   4.561588
    47  N   10.934251  10.351794   9.238791  10.148710   6.431334
    48  H   11.494846  10.853649   9.716134  10.517708   6.904327
    49  H   11.479928  10.963056   9.845460  10.856582   7.069530
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563339   0.000000
    23  H    7.162503   5.469213   0.000000
    24  H    5.672543   4.441179   1.778467   0.000000
    25  H    7.274541   6.118247   1.766750   1.772770   0.000000
    26  H    6.215698   5.143243   3.104402   2.542814   2.495154
    27  H    7.580087   6.036344   2.557269   3.101077   2.499865
    28  H    4.428895   3.235821   4.739619   3.913015   4.888697
    29  H    7.466803   5.202727   2.757974   3.791616   4.155748
    30  H    6.963550   4.489517   4.981966   5.436995   6.335843
    31  O    5.740223   4.364483   8.516358   8.063925   9.417364
    32  H    6.713446   5.232687   9.035215   8.737481  10.018770
    33  H    5.459206   4.403943   9.032150   8.444878   9.898260
    34  Cu   5.062076   3.283864   6.690284   6.269588   7.509402
    35  C    7.915195   7.281921   9.619500   9.154594   9.798691
    36  H    8.929781   8.213910  10.083927   9.745904  10.228092
    37  H    7.267711   6.740415   8.880634   8.321559   8.923319
    38  H    8.009098   7.663104  10.455011   9.861741  10.593283
    39  C    7.650452   6.631581   9.166262   8.838935   9.618724
    40  H    6.714467   5.774088   8.886759   8.422546   9.378935
    41  H    8.479398   7.439370  10.091752   9.832214  10.628630
    42  C    7.907034   6.469214   8.138738   8.071687   8.699741
    43  H    8.923928   7.487233   8.657861   8.721471   9.166766
    44  H    7.270701   5.850013   7.219431   7.092188   7.673946
    45  C    7.979930   6.196725   7.956478   8.053782   8.807849
    46  O    7.038943   5.141817   7.478610   7.468942   8.441645
    47  N    9.236273   7.322602   8.641010   8.963457   9.606433
    48  H    9.498092   7.445695   8.779330   9.192737   9.898266
    49  H   10.033948   8.191322   9.206247   9.584561  10.087168
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756808   0.000000
    28  H    2.807516   3.850475   0.000000
    29  H    3.865860   2.861738   4.226270   0.000000
    30  H    5.414558   4.949192   4.251437   2.565955   0.000000
    31  O    7.789251   8.236561   5.150941   6.792956   4.571672
    32  H    8.391986   8.682380   5.833290   7.080229   4.696997
    33  H    8.328676   8.903249   5.642977   7.499874   5.338142
    34  Cu   5.815925   6.246135   3.267178   5.039986   3.202576
    35  C    7.387464   7.929007   5.307750   8.043526   6.897111
    36  H    7.811596   8.203144   6.011196   8.429617   7.406710
    37  H    6.471910   7.148143   4.496878   7.548838   6.686196
    38  H    8.169955   8.849076   5.960047   8.968762   7.720148
    39  C    7.363474   7.728107   5.085440   7.301965   5.780362
    40  H    7.188576   7.701738   4.656632   7.145434   5.490308
    41  H    8.414850   8.692567   6.130300   8.076091   6.355337
    42  C    6.564329   6.623791   4.634040   6.068433   4.696711
    43  H    7.030371   6.929757   5.417020   6.530075   5.363931
    44  H    5.485485   5.624735   3.655942   5.349501   4.336167
    45  C    6.950102   6.818092   4.989627   5.608730   3.758630
    46  O    6.734500   6.726742   4.557595   5.230521   3.053459
    47  N    7.893969   7.510274   6.184615   6.082833   4.224429
    48  H    8.373400   7.904281   6.685773   6.135834   4.078852
    49  H    8.312913   7.858338   6.764766   6.652997   5.043604
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976740   0.000000
    33  H    0.976510   1.635840   0.000000
    34  Cu   2.002649   2.594682   2.724449   0.000000
    35  C    5.301762   5.408404   5.881518   4.760275   0.000000
    36  H    6.203820   6.205424   6.842424   5.615132   1.096990
    37  H    5.471811   5.744747   6.033329   4.595225   1.098662
    38  H    5.506808   5.636363   5.935348   5.272473   1.095375
    39  C    4.056306   4.017800   4.755183   3.690514   1.542227
    40  H    3.130604   3.260714   3.751180   2.921226   2.177056
    41  H    4.285056   4.021666   4.948113   4.354926   2.174206
    42  C    4.362161   4.268542   5.238170   3.484393   2.570764
    43  H    5.393664   5.205305   6.275369   4.552706   2.810868
    44  H    4.563679   4.679467   5.412249   3.235748   2.781540
    45  C    3.687044   3.390232   4.647647   3.032666   3.911244
    46  O    2.609191   2.428037   3.584943   1.977799   4.517834
    47  N    4.612049   4.087997   5.560244   4.211916   4.837508
    48  H    4.640379   4.009060   5.557944   4.446491   5.755898
    49  H    5.507363   4.974354   6.442608   5.078844   4.847764
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774247   0.000000
    38  H    1.766820   1.776186   0.000000
    39  C    2.192622   2.198146   2.182639   0.000000
    40  H    3.095561   2.542854   2.515856   1.100827   0.000000
    41  H    2.537931   3.097053   2.502910   1.098467   1.766152
    42  C    2.830345   2.840881   3.523842   1.563065   2.189267
    43  H    2.627390   3.184346   3.809367   2.189127   3.090739
    44  H    3.133427   2.605129   3.792715   2.184623   2.540959
    45  C    4.247208   4.224628   4.718466   2.544164   2.749268
    46  O    5.095598   4.696015   5.193494   3.106603   2.816340
    47  N    4.942175   5.288850   5.635584   3.514724   3.900433
    48  H    5.919850   6.203743   6.497905   4.352894   4.578891
    49  H    4.725074   5.374915   5.672911   3.716506   4.343449
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.187654   0.000000
    43  H    2.526897   1.095406   0.000000
    44  H    3.086811   1.098643   1.767097   0.000000
    45  C    2.797928   1.512542   2.159349   2.131041   0.000000
    46  O    3.451118   2.457570   3.346076   2.727108   1.301459
    47  N    3.432467   2.470085   2.577636   3.207230   1.341178
    48  H    4.202041   3.403859   3.593068   4.065728   2.051403
    49  H    3.525418   2.664195   2.337139   3.472691   2.063786
                   46         47         48         49
    46  O    0.000000
    47  N    2.273185   0.000000
    48  H    2.492211   1.017033   0.000000
    49  H    3.203729   1.014488   1.741237   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.285992    1.069092    1.611216
      2          6           0        4.781933    1.802830    0.338350
      3          6           0        3.557824    1.162072   -0.249750
      4          6           0        2.223991    1.535328   -0.233600
      5          7           0        3.576174   -0.074774   -0.913945
      6          6           0        2.306900   -0.425719   -1.268246
      7          7           0        1.455599    0.536840   -0.863419
      8          6           0        0.518146   -5.621342    0.660195
      9          6           0       -0.152639   -4.480516    1.474134
     10          6           0       -0.551482   -3.299346    0.633559
     11          6           0       -0.068221   -2.001727    0.570926
     12          7           0       -1.573786   -3.349383   -0.329358
     13          6           0       -1.694096   -2.132546   -0.933722
     14          7           0       -0.784447   -1.287518   -0.407441
     15          1           0        4.515834    1.050053    2.390319
     16          1           0        6.161014    1.590810    2.014506
     17          1           0        5.589616    0.035834    1.398690
     18          1           0        4.541888    2.842264    0.587597
     19          1           0        5.583466    1.840617   -0.412250
     20          1           0        1.786606    2.423687    0.193445
     21          1           0        4.410777   -0.617004   -1.113338
     22          1           0        2.044249   -1.329151   -1.793853
     23          1           0       -0.156590   -6.040092   -0.098085
     24          1           0        1.426752   -5.271170    0.156340
     25          1           0        0.798381   -6.437580    1.334200
     26          1           0        0.539281   -4.130477    2.248497
     27          1           0       -1.033611   -4.873042    2.001548
     28          1           0        0.721089   -1.552944    1.150583
     29          1           0       -2.132583   -4.168732   -0.545166
     30          1           0       -2.408316   -1.897304   -1.706506
     31          8           0       -0.471048    2.220098   -2.147168
     32          1           0       -1.332491    2.627722   -2.361129
     33          1           0        0.282540    2.621380   -2.621138
     34         29           0       -0.506367    0.580112   -0.998342
     35          6           0       -1.287497    2.984183    3.035328
     36          1           0       -2.086346    3.064870    3.782803
     37          1           0       -0.643382    2.141355    3.321361
     38          1           0       -0.692252    3.901972    3.091849
     39          6           0       -1.865600    2.800540    1.617394
     40          1           0       -1.045713    2.747284    0.884748
     41          1           0       -2.475167    3.674364    1.350020
     42          6           0       -2.738915    1.508610    1.510566
     43          1           0       -3.574647    1.570456    2.216002
     44          1           0       -2.131515    0.639783    1.799049
     45          6           0       -3.241951    1.291110    0.100802
     46          8           0       -2.425790    1.042688   -0.882031
     47          7           0       -4.552555    1.398884   -0.162751
     48          1           0       -4.895916    1.280156   -1.112679
     49          1           0       -5.226829    1.615615    0.563588
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2163597      0.1894624      0.1287610
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.1070774447 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50605.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.000015   -0.000381   -0.004745 Ang=  -0.55 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59099638     A.U. after   16 cycles
            NFock= 16  Conv=0.26D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50605.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000082032    0.000013219   -0.000063027
      3        6           0.000039085    0.000257030   -0.000274130
      4        6          -0.000008748   -0.000363282    0.000420837
      5        7          -0.000058835    0.000125716   -0.000055060
      6        6          -0.000370115   -0.000312028   -0.000698860
      7        7          -0.000258185    0.000301366   -0.000425219
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000192008    0.000372955    0.000044160
     10        6           0.000405346   -0.000452135    0.000071584
     11        6           0.000363606    0.000150206   -0.000439464
     12        7          -0.000505819    0.000179858   -0.000005992
     13        6          -0.000026796   -0.000369354    0.000137079
     14        7          -0.000970858    0.000018486   -0.000060544
     15        1           0.000119123   -0.000283725    0.000112859
     16        1           0.000380167   -0.000169183   -0.000021135
     17        1           0.000036237   -0.000227801   -0.000149047
     18        1           0.000066284    0.000100763    0.000010810
     19        1           0.000054758    0.000058278    0.000275937
     20        1           0.000108439    0.000090181   -0.000106867
     21        1          -0.000051765   -0.000109418    0.000065153
     22        1          -0.000018248    0.000082408    0.000020533
     23        1          -0.000294405    0.000031738    0.000049569
     24        1           0.000070711   -0.000168978    0.000002776
     25        1          -0.000005876    0.000049227   -0.000090404
     26        1           0.000164503   -0.000100376   -0.000107224
     27        1           0.000005285    0.000291679   -0.000144471
     28        1           0.000067953   -0.000163801    0.000103660
     29        1          -0.000091100    0.000032720   -0.000029097
     30        1           0.000078971    0.000070527    0.000132923
     31        8          -0.001511192    0.001113118   -0.000255462
     32        1          -0.000231769    0.000014901   -0.000334278
     33        1           0.000748685   -0.000205301    0.000436590
     34       29           0.002116413   -0.000580440    0.001092541
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000090806    0.000209824   -0.000114804
     37        1          -0.000144674   -0.000245513   -0.000127267
     38        1          -0.000202239    0.000054520    0.000050274
     39        6           0.000866661   -0.000353186    0.000579559
     40        1          -0.000163261   -0.000107040   -0.000153193
     41        1           0.000008588    0.000274098    0.000016609
     42        6          -0.001528272    0.000052469    0.000444622
     43        1          -0.000080831   -0.000126544   -0.000092588
     44        1           0.000343406   -0.000304338   -0.000162915
     45        6          -0.000438950    0.003554767   -0.001510339
     46        8           0.001401621   -0.003184907    0.001150121
     47        7           0.000336914   -0.000099667   -0.000604798
     48        1          -0.000226299   -0.000231656    0.000299503
     49        1          -0.000043510    0.000143071   -0.000003767
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003554767 RMS     0.000576669

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002772611 RMS     0.000328650
 Search for a local minimum.
 Step number  14 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14
 DE= -7.93D-05 DEPred=-1.02D-04 R= 7.81D-01
 TightC=F SS=  1.41D+00  RLast= 1.24D-01 DXNew= 5.0454D+00 3.7136D-01
 Trust test= 7.81D-01 RLast= 1.24D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00175   0.00222   0.00230   0.00231   0.00235
     Eigenvalues ---    0.00275   0.00501   0.00662   0.00693   0.00861
     Eigenvalues ---    0.01201   0.01411   0.01533   0.01719   0.01885
     Eigenvalues ---    0.01899   0.01929   0.01958   0.02115   0.02219
     Eigenvalues ---    0.02260   0.02287   0.02328   0.02345   0.02545
     Eigenvalues ---    0.02658   0.02865   0.03294   0.03526   0.03627
     Eigenvalues ---    0.03984   0.04082   0.04388   0.04718   0.04792
     Eigenvalues ---    0.04921   0.05287   0.05313   0.05345   0.05354
     Eigenvalues ---    0.05397   0.05421   0.05475   0.05570   0.05573
     Eigenvalues ---    0.07387   0.08117   0.08610   0.09160   0.09442
     Eigenvalues ---    0.09577   0.11934   0.12195   0.12508   0.12785
     Eigenvalues ---    0.12931   0.12956   0.13726   0.14821   0.15425
     Eigenvalues ---    0.15932   0.15967   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16005   0.16011   0.16032
     Eigenvalues ---    0.16042   0.16067   0.16125   0.16260   0.18092
     Eigenvalues ---    0.21733   0.21901   0.22036   0.22705   0.22836
     Eigenvalues ---    0.23003   0.23541   0.24030   0.24088   0.24856
     Eigenvalues ---    0.25015   0.25090   0.26974   0.27376   0.27856
     Eigenvalues ---    0.28353   0.30340   0.31788   0.32190   0.32500
     Eigenvalues ---    0.33480   0.33572   0.33838   0.33852   0.33869
     Eigenvalues ---    0.33946   0.33954   0.33965   0.33983   0.34055
     Eigenvalues ---    0.34107   0.34165   0.34174   0.34192   0.34215
     Eigenvalues ---    0.34224   0.36173   0.36262   0.36352   0.36406
     Eigenvalues ---    0.39532   0.40016   0.42678   0.42928   0.44939
     Eigenvalues ---    0.45079   0.45139   0.45160   0.45316   0.45505
     Eigenvalues ---    0.50162   0.50833   0.51412   0.51554   0.53265
     Eigenvalues ---    0.53696   0.56150   0.700281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-6.92416990D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.83505    0.14184    0.23750   -0.28297    0.06858
 Iteration  1 RMS(Cart)=  0.05908272 RMS(Int)=  0.00126999
 Iteration  2 RMS(Cart)=  0.00241264 RMS(Int)=  0.00017393
 New curvilinear step failed, DQL= 2.53D-05 SP=-1.35D-02.
 ITry= 1 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05539240 RMS(Int)=  0.00112667
 Iteration  2 RMS(Cart)=  0.00212891 RMS(Int)=  0.00016376
 New curvilinear step failed, DQL= 2.18D-05 SP=-1.49D-02.
 ITry= 2 IFail=1 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05174561 RMS(Int)=  0.00099410
 Iteration  2 RMS(Cart)=  0.00186326 RMS(Int)=  0.00015458
 New curvilinear step failed, DQL= 1.90D-05 SP=-1.56D-02.
 ITry= 3 IFail=1 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04815626 RMS(Int)=  0.00087226
 Iteration  2 RMS(Cart)=  0.00161928 RMS(Int)=  0.00014633
 New curvilinear step failed, DQL= 1.67D-05 SP=-1.49D-02.
 ITry= 4 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04464127 RMS(Int)=  0.00076087
 Iteration  2 RMS(Cart)=  0.00139620 RMS(Int)=  0.00013897
 New curvilinear step failed, DQL= 1.49D-05 SP=-1.40D-02.
 ITry= 5 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04122314 RMS(Int)=  0.00065962
 Iteration  2 RMS(Cart)=  0.00119339 RMS(Int)=  0.00013241
 New curvilinear step failed, DQL= 1.34D-05 SP=-1.18D-02.
 ITry= 6 IFail=1 DXMaxC= 2.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03793144 RMS(Int)=  0.00056805
 Iteration  2 RMS(Cart)=  0.00101022 RMS(Int)=  0.00012658
 New curvilinear step failed, DQL= 1.21D-05 SP=-1.06D-02.
 ITry= 7 IFail=1 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03480563 RMS(Int)=  0.00048561
 Iteration  2 RMS(Cart)=  0.00084560 RMS(Int)=  0.00012140
 New curvilinear step failed, DQL= 1.09D-05 SP=-8.56D-03.
 ITry= 8 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03189825 RMS(Int)=  0.00041168
 Iteration  2 RMS(Cart)=  0.00069884 RMS(Int)=  0.00011679
 New curvilinear step failed, DQL= 9.75D-06 SP=-7.09D-03.
 ITry= 9 IFail=1 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02927812 RMS(Int)=  0.00034566
 Iteration  2 RMS(Cart)=  0.00056906 RMS(Int)=  0.00011268
 New curvilinear step failed, DQL= 8.48D-06 SP=-6.05D-03.
 ITry=10 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01200913 RMS(Int)=  0.01381016 XScale=  4.98885130
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01200604 RMS(Int)=  0.01033746 XScale=  2.48908504
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01199479 RMS(Int)=  0.00686493 XScale=  1.65665644
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01197072 RMS(Int)=  0.00342224 XScale=  1.24179908
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01192499 RMS(Int)=  0.00049862 XScale=  0.99564122
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00238500 RMS(Int)=  0.00274191 XScale=  1.18343449
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00238254 RMS(Int)=  0.00206491 XScale=  1.13051569
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00237960 RMS(Int)=  0.00139274 XScale=  1.08240152
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00237623 RMS(Int)=  0.00073083 XScale=  1.03862075
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00237481 RMS(Int)=  0.00019429 XScale=  0.99902830
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00018363 RMS(Int)=  0.00016583 XScale=  0.99994629
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000254 RMS(Int)=  0.00016581 XScale=  0.99995440
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002007 RMS(Int)=  0.00001861 XScale=  5.08740863
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002008 RMS(Int)=  0.00001426 XScale=  2.54440241
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002009 RMS(Int)=  0.00001007 XScale=  1.69675924
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002011 RMS(Int)=  0.00000633 XScale=  1.27295642
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002015 RMS(Int)=  0.00000443 XScale=  1.01867292
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000442 XScale=  1.01875787
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00074   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25070  -0.00063   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00009   0.00000   0.00000   0.00000   3.45364
    X8        7.77061  -0.00023   0.00000   0.00000  -0.00002   7.77060
    Y8        4.32173  -0.00005   0.00000   0.00000  -0.00002   4.32172
    Z8        4.84352  -0.00035   0.00000   0.00000   0.00000   4.84352
   X35       -5.43853  -0.00033   0.00000   0.00000   0.00002  -5.43850
   Y35       -6.71217   0.00016   0.00000   0.00000   0.00001  -6.71216
   Z35        4.72043  -0.00007   0.00000   0.00000   0.00000   4.72043
    R1        2.93525   0.00000   0.00022   0.00002   0.00023   2.93548
    R2        2.07053   0.00030  -0.00016   0.00093   0.00077   2.07130
    R3        2.07052  -0.00041   0.00022  -0.00096  -0.00074   2.06978
    R4        2.07438  -0.00014  -0.00022   0.00000  -0.00022   2.07416
    R5        2.83766   0.00027  -0.00006   0.00051   0.00021   2.83787
    R6        2.07024  -0.00012  -0.00007   0.00015   0.00008   2.07031
    R7        2.07636  -0.00015  -0.00009  -0.00013  -0.00023   2.07614
    R8        2.61759   0.00027   0.00016   0.00057   0.00063   2.61822
    R9        2.65322  -0.00011  -0.00021   0.00024  -0.00003   2.65319
   R10        2.66182   0.00015   0.00002   0.00028   0.00019   2.66200
   R11        2.03780  -0.00015  -0.00001  -0.00010  -0.00011   2.03769
   R12        2.57707   0.00015  -0.00001   0.00044   0.00032   2.57739
   R13        1.91817  -0.00012   0.00001   0.00001   0.00002   1.91819
   R14        2.54596  -0.00018   0.00010  -0.00025  -0.00018   2.54578
   R15        2.03656   0.00000   0.00001   0.00019   0.00020   2.03676
   R16        3.71723   0.00046   0.00041   0.00378   0.00397   3.72121
   R17        2.93604  -0.00013  -0.00013  -0.00089  -0.00086   2.93518
   R18        2.07492  -0.00026  -0.00009   0.00006  -0.00003   2.07490
   R19        2.07186  -0.00015  -0.00032   0.00039   0.00007   2.07194
   R20        2.06928  -0.00005  -0.00004   0.00013   0.00009   2.06937
   R21        2.84139   0.00034  -0.00004   0.00055   0.00062   2.84200
   R22        2.07088  -0.00022  -0.00023   0.00035   0.00011   2.07100
   R23        2.07728  -0.00025  -0.00011   0.00007  -0.00004   2.07724
   R24        2.61935  -0.00012  -0.00034  -0.00040  -0.00084   2.61852
   R25        2.65560  -0.00027   0.00028  -0.00026   0.00011   2.65571
   R26        2.65927  -0.00009   0.00023  -0.00069  -0.00047   2.65879
   R27        2.03566  -0.00007  -0.00011  -0.00027  -0.00037   2.03529
   R28        2.57754   0.00005   0.00010  -0.00015   0.00010   2.57763
   R29        1.91801  -0.00009  -0.00002  -0.00018  -0.00020   1.91781
   R30        2.54833  -0.00004  -0.00018   0.00068   0.00051   2.54884
   R31        2.03762  -0.00012  -0.00010  -0.00018  -0.00029   2.03733
   R32        3.73886  -0.00056   0.00266  -0.00439  -0.00170   3.73716
   R33        1.84577   0.00008  -0.00032   0.00070   0.00037   1.84614
   R34        1.84534  -0.00081   0.00008  -0.00079  -0.00071   1.84462
   R35        3.78446   0.00045   0.00011   0.00030   0.00042   3.78487
   R36        3.73750   0.00057  -0.00425   0.00586   0.00168   3.73917
   R37        2.07301  -0.00025  -0.00016  -0.00008  -0.00024   2.07277
   R38        2.07617  -0.00031   0.00022  -0.00101  -0.00080   2.07537
   R39        2.06996   0.00020  -0.00022   0.00087   0.00065   2.07061
   R40        2.91439  -0.00007   0.00016  -0.00080  -0.00055   2.91384
   R41        2.08026   0.00004  -0.00006   0.00056   0.00050   2.08076
   R42        2.07580  -0.00023  -0.00008  -0.00003  -0.00011   2.07569
   R43        2.95377  -0.00067   0.00068  -0.00359  -0.00269   2.95107
   R44        2.07002   0.00003  -0.00022   0.00048   0.00026   2.07027
   R45        2.07613  -0.00020  -0.00006   0.00009   0.00003   2.07616
   R46        2.85829   0.00071  -0.00053   0.00205   0.00162   2.85991
   R47        2.45940  -0.00277   0.00122  -0.00453  -0.00333   2.45608
   R48        2.53446   0.00027  -0.00040   0.00008  -0.00032   2.53414
   R49        1.92191  -0.00035   0.00015  -0.00061  -0.00046   1.92145
   R50        1.91710  -0.00011   0.00006  -0.00022  -0.00016   1.91694
    A1        1.94208  -0.00016  -0.00004  -0.00122  -0.00126   1.94081
    A2        1.91332   0.00023  -0.00034   0.00193   0.00159   1.91491
    A3        1.95600  -0.00027   0.00038  -0.00283  -0.00246   1.95354
    A4        1.88378   0.00002  -0.00021   0.00088   0.00067   1.88445
    A5        1.89203   0.00011   0.00015  -0.00022  -0.00007   1.89195
    A6        1.87399   0.00009   0.00006   0.00166   0.00172   1.87571
    A7        1.96483  -0.00016   0.00019  -0.00101  -0.00133   1.96350
    A8        1.91013  -0.00004   0.00004  -0.00031  -0.00016   1.90997
    A9        1.91700  -0.00006   0.00001  -0.00117  -0.00099   1.91601
   A10        1.89162   0.00009  -0.00012   0.00163   0.00167   1.89329
   A11        1.91963   0.00014  -0.00005   0.00050   0.00062   1.92024
   A12        1.85733   0.00003  -0.00009   0.00048   0.00032   1.85766
   A13        2.29886   0.00009  -0.00003  -0.00023  -0.00027   2.29859
   A14        2.15378   0.00002   0.00008   0.00010   0.00010   2.15388
   A15        1.82914  -0.00011  -0.00002  -0.00028  -0.00020   1.82894
   A16        1.90611   0.00004   0.00007   0.00012   0.00008   1.90619
   A17        2.23595   0.00003  -0.00016   0.00055   0.00044   2.23638
   A18        2.14097  -0.00007   0.00012  -0.00063  -0.00047   2.14050
   A19        1.91499   0.00005  -0.00001   0.00016   0.00009   1.91508
   A20        2.18249  -0.00008   0.00013  -0.00040  -0.00023   2.18227
   A21        2.18557   0.00003  -0.00014   0.00019   0.00008   2.18565
   A22        1.90306   0.00009   0.00016   0.00002   0.00013   1.90319
   A23        2.17642  -0.00013   0.00008  -0.00083  -0.00076   2.17566
   A24        2.20369   0.00004  -0.00019   0.00082   0.00063   2.20431
   A25        1.87142  -0.00008  -0.00022   0.00007  -0.00005   1.87136
   A26        2.16418  -0.00037   0.00054  -0.00256  -0.00199   2.16219
   A27        2.24636   0.00045  -0.00032   0.00283   0.00237   2.24873
   A28        1.95683  -0.00010   0.00024  -0.00068  -0.00044   1.95638
   A29        1.94339  -0.00010   0.00029  -0.00098  -0.00070   1.94269
   A30        1.91279   0.00018  -0.00002   0.00091   0.00089   1.91368
   A31        1.88988   0.00000  -0.00010  -0.00075  -0.00085   1.88903
   A32        1.87346   0.00002  -0.00046   0.00105   0.00059   1.87405
   A33        1.88479  -0.00001   0.00002   0.00056   0.00058   1.88537
   A34        1.98064   0.00022   0.00058   0.00044   0.00109   1.98173
   A35        1.90935  -0.00005  -0.00012   0.00015  -0.00003   1.90932
   A36        1.91257  -0.00019   0.00018  -0.00115  -0.00094   1.91164
   A37        1.88766  -0.00007  -0.00021  -0.00050  -0.00073   1.88693
   A38        1.91362   0.00005  -0.00040   0.00111   0.00069   1.91432
   A39        1.85568   0.00005  -0.00007  -0.00009  -0.00015   1.85552
   A40        2.30258  -0.00029   0.00038  -0.00222  -0.00204   2.30054
   A41        2.15084   0.00059  -0.00035   0.00310   0.00299   2.15383
   A42        1.82968  -0.00030   0.00005  -0.00094  -0.00096   1.82872
   A43        1.90615   0.00036   0.00003   0.00130   0.00144   1.90758
   A44        2.24102  -0.00022   0.00028  -0.00119  -0.00098   2.24004
   A45        2.13602  -0.00014  -0.00033  -0.00014  -0.00055   2.13547
   A46        1.91348   0.00024  -0.00012   0.00059   0.00048   1.91396
   A47        2.18334  -0.00011  -0.00011  -0.00027  -0.00040   2.18295
   A48        2.18635  -0.00013   0.00024  -0.00031  -0.00009   2.18626
   A49        1.90352  -0.00006   0.00005  -0.00016  -0.00018   1.90334
   A50        2.17806  -0.00009   0.00057  -0.00027   0.00032   2.17838
   A51        2.20161   0.00015  -0.00063   0.00045  -0.00016   2.20145
   A52        1.87195  -0.00024  -0.00001  -0.00082  -0.00083   1.87111
   A53        2.23343  -0.00014   0.00066   0.00276   0.00292   2.23635
   A54        2.17702   0.00037  -0.00075  -0.00213  -0.00241   2.17461
   A55        1.98537  -0.00009   0.00018  -0.00253  -0.00251   1.98286
   A56        2.03965   0.00064   0.00260   0.00717   0.00961   2.04926
   A57        2.25050  -0.00057  -0.00280  -0.00882  -0.01179   2.23872
   A58        1.66989   0.00055  -0.00273  -0.00023  -0.00335   1.66654
   A59        1.61058  -0.00093  -0.00062  -0.01304  -0.01264   1.59794
   A60        2.89225  -0.00006   0.01220   0.01272   0.02444   2.91669
   A61        2.81399   0.00071   0.00657   0.01857   0.02518   2.83917
   A62        1.63766  -0.00062  -0.00408  -0.00534  -0.00885   1.62881
   A63        1.42965   0.00090   0.00226   0.01093   0.01289   1.44254
   A64        1.88175  -0.00004   0.00017  -0.00099  -0.00082   1.88093
   A65        1.87438  -0.00008   0.00019  -0.00077  -0.00058   1.87380
   A66        1.94149   0.00008  -0.00024   0.00042   0.00018   1.94167
   A67        1.88677  -0.00008   0.00013  -0.00013   0.00000   1.88677
   A68        1.94742   0.00002  -0.00020   0.00044   0.00024   1.94766
   A69        1.92934   0.00009  -0.00003   0.00093   0.00090   1.93024
   A70        1.91610  -0.00002  -0.00012   0.00097   0.00077   1.91686
   A71        1.91461  -0.00010   0.00012  -0.00077  -0.00080   1.91381
   A72        1.95055   0.00018  -0.00031   0.00034   0.00044   1.95099
   A73        1.86480  -0.00007   0.00015  -0.00172  -0.00150   1.86330
   A74        1.90780   0.00002  -0.00008   0.00182   0.00161   1.90941
   A75        1.90797  -0.00003   0.00026  -0.00074  -0.00061   1.90736
   A76        1.91303  -0.00030   0.00025  -0.00403  -0.00371   1.90932
   A77        1.90371   0.00031  -0.00069   0.00447   0.00392   1.90763
   A78        1.94805   0.00046  -0.00102   0.00711   0.00571   1.95377
   A79        1.87271   0.00004   0.00013  -0.00021  -0.00013   1.87258
   A80        1.93330  -0.00018   0.00059  -0.00349  -0.00281   1.93049
   A81        1.89114  -0.00035   0.00077  -0.00399  -0.00310   1.88804
   A82        2.12087   0.00163   0.00008   0.00464   0.00488   2.12575
   A83        2.09047  -0.00089   0.00085  -0.00255  -0.00178   2.08869
   A84        2.07117  -0.00074  -0.00093  -0.00184  -0.00284   2.06833
   A85        2.09911   0.00036  -0.00073   0.00321   0.00249   2.10160
   A86        2.12465  -0.00027   0.00069  -0.00310  -0.00241   2.12224
   A87        2.05926  -0.00009  -0.00003  -0.00005  -0.00007   2.05919
   A88        2.70030   0.00007  -0.00326   0.02652   0.02425   2.72456
   A89        2.42825  -0.00101  -0.00744  -0.02553  -0.03327   2.39498
    D1       -1.03238   0.00008   0.00079  -0.00944  -0.00864  -1.04102
    D2        1.07236   0.00007   0.00078  -0.00825  -0.00751   1.06485
    D3        3.10541   0.00005   0.00071  -0.00852  -0.00778   3.09762
    D4       -3.11483   0.00001   0.00130  -0.01102  -0.00971  -3.12454
    D5       -1.01009   0.00000   0.00129  -0.00983  -0.00859  -1.01867
    D6        1.02296  -0.00002   0.00122  -0.01011  -0.00886   1.01410
    D7        1.08934  -0.00009   0.00121  -0.01258  -0.01136   1.07798
    D8       -3.08911  -0.00010   0.00121  -0.01140  -0.01024  -3.09934
    D9       -1.05606  -0.00012   0.00113  -0.01167  -0.01051  -1.06656
   D10        1.82714  -0.00017  -0.00788  -0.03038  -0.03835   1.78879
   D11       -1.24864  -0.00007  -0.00946  -0.02077  -0.03022  -1.27886
   D12       -0.28820  -0.00009  -0.00796  -0.03045  -0.03844  -0.32664
   D13        2.91921   0.00001  -0.00955  -0.02085  -0.03031   2.88890
   D14       -2.31213  -0.00025  -0.00776  -0.03223  -0.04011  -2.35224
   D15        0.89528  -0.00015  -0.00935  -0.02263  -0.03198   0.86330
   D16       -3.07489   0.00022   0.00004   0.00084   0.00114  -3.07375
   D17        0.04771   0.00007   0.00088   0.00301   0.00392   0.05163
   D18        0.00988   0.00014   0.00141  -0.00744  -0.00587   0.00401
   D19        3.13248  -0.00001   0.00225  -0.00527  -0.00308   3.12940
   D20        3.08332  -0.00011  -0.00069  -0.00012  -0.00100   3.08232
   D21       -0.07487  -0.00006  -0.00093  -0.00311  -0.00413  -0.07901
   D22       -0.00748  -0.00004  -0.00191   0.00730   0.00528  -0.00219
   D23        3.11752   0.00001  -0.00215   0.00430   0.00215   3.11967
   D24       -0.00890  -0.00019  -0.00043   0.00503   0.00445  -0.00445
   D25        3.08355  -0.00015   0.00009   0.01176   0.01154   3.09509
   D26       -3.13274  -0.00005  -0.00122   0.00299   0.00183  -3.13091
   D27       -0.04030  -0.00002  -0.00070   0.00972   0.00893  -0.03136
   D28        0.00217  -0.00008   0.00171  -0.00442  -0.00269  -0.00053
   D29        3.13711   0.00006   0.00036  -0.00413  -0.00367   3.13344
   D30       -3.12279  -0.00013   0.00196  -0.00141   0.00045  -3.12234
   D31        0.01215   0.00001   0.00060  -0.00113  -0.00053   0.01162
   D32        0.00405   0.00016  -0.00079  -0.00034  -0.00104   0.00301
   D33       -3.08533   0.00016  -0.00137  -0.00729  -0.00844  -3.09377
   D34       -3.13077   0.00002   0.00060  -0.00062  -0.00003  -3.13080
   D35        0.06304   0.00002   0.00002  -0.00757  -0.00743   0.05561
   D36       -2.31189   0.00071   0.01076   0.03133   0.04239  -2.26950
   D37        1.12678   0.00011   0.00505   0.01704   0.02198   1.14876
   D38       -0.01692   0.00005   0.01996   0.04704   0.06732   0.05039
   D39        0.76953   0.00073   0.01141   0.03944   0.05099   0.82052
   D40       -2.07498   0.00013   0.00570   0.02515   0.03058  -2.04441
   D41        3.06450   0.00007   0.02061   0.05515   0.07591   3.14041
   D42       -1.08129   0.00006  -0.00208   0.00363   0.00154  -1.07975
   D43        3.09225   0.00005  -0.00211   0.00387   0.00177   3.09402
   D44        1.06417   0.00013  -0.00205   0.00454   0.00250   1.06668
   D45        1.03918  -0.00008  -0.00183   0.00148  -0.00037   1.03881
   D46       -1.07046  -0.00009  -0.00186   0.00172  -0.00014  -1.07060
   D47       -3.09854  -0.00001  -0.00181   0.00238   0.00059  -3.09794
   D48        3.12337  -0.00003  -0.00164   0.00215   0.00049   3.12386
   D49        1.01372  -0.00004  -0.00167   0.00238   0.00072   1.01444
   D50       -1.01435   0.00004  -0.00161   0.00305   0.00145  -1.01290
   D51       -1.94110   0.00009  -0.01035  -0.00400  -0.01425  -1.95535
   D52        1.18396  -0.00001  -0.00585  -0.00933  -0.01512   1.16884
   D53        0.18071   0.00011  -0.01028  -0.00387  -0.01410   0.16661
   D54       -2.97741   0.00001  -0.00578  -0.00920  -0.01497  -2.99238
   D55        2.19720   0.00015  -0.01070  -0.00365  -0.01432   2.18288
   D56       -0.96092   0.00005  -0.00620  -0.00898  -0.01519  -0.97611
   D57        3.12770  -0.00018   0.00146   0.00215   0.00349   3.13120
   D58       -0.01669  -0.00008   0.00308  -0.01181  -0.00871  -0.02540
   D59        0.00042  -0.00011  -0.00242   0.00673   0.00421   0.00463
   D60        3.13921   0.00000  -0.00081  -0.00723  -0.00799   3.13122
   D61       -3.13207   0.00008  -0.00065  -0.00493  -0.00550  -3.13758
   D62        0.00324   0.00006  -0.00292  -0.00267  -0.00555  -0.00231
   D63       -0.00320   0.00001   0.00281  -0.00905  -0.00620  -0.00940
   D64        3.13211  -0.00002   0.00054  -0.00679  -0.00624   3.12586
   D65        0.00251   0.00017   0.00121  -0.00210  -0.00079   0.00171
   D66       -3.09740   0.00026   0.00356   0.00304   0.00686  -3.09054
   D67       -3.13649   0.00008  -0.00029   0.01086   0.01054  -3.12595
   D68        0.04679   0.00016   0.00207   0.01600   0.01819   0.06498
   D69        0.00491   0.00010  -0.00217   0.00810   0.00595   0.01087
   D70       -3.13498  -0.00006  -0.00128   0.00020  -0.00113  -3.13611
   D71       -3.13038   0.00013   0.00011   0.00583   0.00600  -3.12438
   D72        0.01291  -0.00003   0.00099  -0.00207  -0.00109   0.01183
   D73       -0.00451  -0.00017   0.00059  -0.00367  -0.00315  -0.00767
   D74        3.09709  -0.00026  -0.00170  -0.00846  -0.01031   3.08679
   D75        3.13535  -0.00001  -0.00032   0.00436   0.00405   3.13940
   D76       -0.04623  -0.00010  -0.00260  -0.00043  -0.00310  -0.04933
   D77        0.64403  -0.00009  -0.02749  -0.03905  -0.06688   0.57715
   D78        2.64471  -0.00046  -0.02833  -0.05749  -0.08591   2.55879
   D79       -2.31123   0.00006  -0.03787  -0.05116  -0.08889  -2.40012
   D80       -2.44912   0.00002  -0.02474  -0.03313  -0.05807  -2.50718
   D81       -0.44844  -0.00034  -0.02558  -0.05157  -0.07710  -0.52554
   D82        0.87881   0.00017  -0.03512  -0.04524  -0.08007   0.79873
   D83       -3.03065  -0.00007  -0.00327  -0.03797  -0.04101  -3.07166
   D84        1.24297   0.00009  -0.00186  -0.02102  -0.02265   1.22031
   D85       -0.11791  -0.00011   0.00947  -0.02279  -0.01376  -0.13166
   D86        0.25312   0.00007  -0.00387   0.00072  -0.00294   0.25018
   D87       -1.75644   0.00024  -0.00247   0.01768   0.01542  -1.74103
   D88       -3.11732   0.00004   0.00886   0.01590   0.02432  -3.09300
   D89       -0.27922  -0.00030   0.00841  -0.02949  -0.02031  -0.29954
   D90        2.94233  -0.00072   0.00974  -0.06279  -0.05278   2.88956
   D91        1.47550   0.00025  -0.00475  -0.01410  -0.01850   1.45700
   D92       -1.58613  -0.00016  -0.00342  -0.04740  -0.05096  -1.63709
   D93       -1.99328   0.00097   0.00168   0.00469   0.00672  -1.98656
   D94        1.22827   0.00056   0.00301  -0.02861  -0.02574   1.20254
   D95        3.11736  -0.00011  -0.00003  -0.00056  -0.00063   3.11673
   D96        1.07318   0.00005  -0.00022   0.00140   0.00121   1.07439
   D97       -1.04592   0.00003  -0.00042   0.00264   0.00223  -1.04369
   D98       -1.06366  -0.00009  -0.00011  -0.00124  -0.00138  -1.06504
   D99       -3.10784   0.00007  -0.00029   0.00073   0.00046  -3.10738
   D100       1.05624   0.00005  -0.00050   0.00197   0.00148   1.05773
   D101       1.03660  -0.00012  -0.00010  -0.00048  -0.00061   1.03598
   D102      -1.00758   0.00004  -0.00028   0.00148   0.00123  -1.00636
   D103      -3.12668   0.00002  -0.00049   0.00272   0.00225  -3.12443
   D104       1.04749  -0.00001   0.00330  -0.02085  -0.01755   1.02994
   D105      -0.99813  -0.00007   0.00340  -0.02087  -0.01753  -1.01566
   D106      -3.08722  -0.00013   0.00354  -0.02327  -0.01985  -3.10707
   D107      -3.11101   0.00011   0.00289  -0.01814  -0.01518  -3.12619
   D108       1.12656   0.00004   0.00299  -0.01817  -0.01516   1.11140
   D109      -0.96253  -0.00002   0.00312  -0.02056  -0.01748  -0.98001
   D110      -1.07545   0.00002   0.00317  -0.01959  -0.01642  -1.09187
   D111      -3.12107  -0.00005   0.00327  -0.01962  -0.01640  -3.13747
   D112       1.07303  -0.00011   0.00341  -0.02202  -0.01871   1.05431
   D113       1.13638   0.00020  -0.00583  -0.00076  -0.00645   1.12993
   D114      -1.96518   0.00019  -0.00699  -0.00811  -0.01503  -1.98021
   D115      -3.00991   0.00002  -0.00580  -0.00342  -0.00921  -3.01912
   D116       0.17171   0.00000  -0.00696  -0.01077  -0.01779   0.15392
   D117      -0.96011  -0.00024  -0.00484  -0.00805  -0.01280  -0.97292
   D118       2.22151  -0.00025  -0.00600  -0.01540  -0.02138   2.20012
   D119       3.11133  -0.00008  -0.00187   0.00746   0.00561   3.11694
   D120      -0.01041   0.00003   0.00119   0.00368   0.00490  -0.00551
   D121       0.00862  -0.00015  -0.00300   0.00017  -0.00286   0.00576
   D122      -3.11311  -0.00004   0.00006  -0.00361  -0.00357  -3.11668
         Item               Value     Threshold  Converged?
 Maximum Force            0.002769     0.000450     NO 
 RMS     Force            0.000327     0.000300     NO 
 Maximum Displacement     0.289273     0.001800     NO 
 RMS     Displacement     0.059749     0.001200     NO 
 Predicted change in Energy=-1.813942D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.171407    2.732257    0.388877
      3          6           0       -2.917176    2.030193   -0.046128
      4          6           0       -2.597882    0.685005   -0.136323
      5          7           0       -1.733472    2.703268   -0.388254
      6          6           0       -0.752770    1.797253   -0.666772
      7          7           0       -1.248727    0.553389   -0.519486
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.210905    1.119791    3.051180
     10          6           0        2.597116    0.325776    1.931095
     11          6           0        1.286089    0.194771    1.502029
     12          7           0        3.344684   -0.472021    1.048120
     13          6           0        2.510780   -1.059985    0.142877
     14          7           0        1.244558   -0.666767    0.390454
     15          1           0       -3.863122    2.514729    2.557637
     16          1           0       -5.004262    3.792980    2.104054
     17          1           0       -3.267488    4.060591    1.908651
     18          1           0       -5.001949    2.019227    0.343652
     19          1           0       -4.415130    3.538514   -0.316509
     20          1           0       -3.232681   -0.164567    0.058584
     21          1           0       -1.630265    3.711828   -0.438347
     22          1           0        0.251399    2.052770   -0.963464
     23          1           0        4.969371    1.929701    1.977504
     24          1           0        3.546762    2.995666    1.946360
     25          1           0        4.509525    2.831003    3.426310
     26          1           0        2.399455    1.520434    3.669310
     27          1           0        3.794034    0.452619    3.701678
     28          1           0        0.398976    0.641695    1.918303
     29          1           0        4.352560   -0.587252    1.077380
     30          1           0        2.827314   -1.726358   -0.643298
     31          8           0       -1.490936   -1.699000   -2.243241
     32          1           0       -1.372149   -2.595341   -2.613198
     33          1           0       -2.080842   -1.131568   -2.775094
     34         29           0       -0.323104   -1.174989   -0.702765
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.757312   -4.436059    3.135807
     37          1           0       -2.506175   -2.682453    3.056464
     38          1           0       -3.951838   -3.414493    2.329296
     39          6           0       -2.136092   -3.724647    1.157271
     40          1           0       -2.293471   -2.836196    0.526166
     41          1           0       -2.555599   -4.579924    0.610449
     42          6           0       -0.604693   -3.947422    1.366822
     43          1           0       -0.447730   -4.840469    1.981672
     44          1           0       -0.185622   -3.094063    1.917462
     45          6           0        0.134197   -4.069496    0.051712
     46          8           0        0.208084   -3.079190   -0.786771
     47          7           0        0.702126   -5.236762   -0.284806
     48          1           0        1.182861   -5.337538   -1.175087
     49          1           0        0.654215   -6.046320    0.324564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553387   0.000000
     3  C    2.540407   1.501738   0.000000
     4  C    3.588795   2.634967   1.385501   0.000000
     5  N    3.270727   2.558965   1.404008   2.209991   0.000000
     6  C    4.410757   3.698068   2.263651   2.218764   1.363896
     7  N    4.583667   3.756946   2.277881   1.408672   2.207755
     8  C    8.270346   8.575587   7.502237   7.407825   6.561519
     9  C    7.692875   8.011644   6.926437   6.640122   6.227678
    10  C    7.297083   7.347277   6.100972   5.602791   5.457640
    11  C    6.196711   6.120637   4.840764   4.243791   4.357003
    12  N    8.351885   8.197172   6.831497   6.168931   6.159002
    13  C    8.069537   7.687212   6.248810   5.405679   5.697178
    14  N    6.783967   6.394220   4.978377   4.107205   4.564229
    15  H    1.096086   2.201336   2.812326   3.493729   3.639949
    16  H    1.095282   2.181884   3.476583   4.524319   4.254074
    17  H    1.097597   2.211618   2.840140   4.003107   3.077548
    18  H    2.178461   1.095563   2.120926   2.791068   3.418559
    19  H    2.185191   1.098645   2.142896   3.387826   2.809640
    20  H    3.984230   3.062987   2.219792   1.078300   3.266768
    21  H    3.348340   2.846272   2.153573   3.192046   1.015064
    22  H    5.288745   4.674584   3.298770   3.267008   2.166501
    23  H    9.137190   9.312447   8.142655   7.954927   7.150058
    24  H    7.616148   7.878152   6.832617   6.887190   5.780726
    25  H    8.732429   9.197518   8.237416   8.234859   7.317256
    26  H    6.952523   7.443519   6.506220   6.336731   5.911345
    27  H    8.566338   8.922985   7.846983   7.459280   7.235074
    28  H    5.197773   5.253380   4.096801   3.633803   3.757343
    29  H    9.302665   9.173396   7.807839   7.169404   7.072156
    30  H    8.883176   8.362220   6.889663   5.958561   6.362971
    31  O    6.946198   5.809389   4.557230   3.368666   4.783279
    32  H    7.861453   6.725444   5.511127   4.289289   5.758141
    33  H    6.694570   5.413900   4.259512   3.245055   4.530302
    34  Cu   6.362174   5.591752   4.175353   2.992499   4.138712
    35  C    6.993311   6.753678   6.134645   4.996936   6.983363
    36  H    7.961162   7.805770   7.208514   6.079273   8.027282
    37  H    6.309772   6.261637   5.657210   4.641344   6.439654
    38  H    6.741821   6.449494   6.029740   4.971756   7.052179
    39  C    7.322091   6.813555   5.930972   4.618621   6.623355
    40  H    6.524526   5.878193   4.939460   3.595889   5.642289
    41  H    8.121943   7.491857   6.652479   5.317795   7.397175
    42  C    8.050027   7.635177   6.563221   5.262283   6.970373
    43  H    8.915173   8.587720   7.577343   6.296024   8.011096
    44  H    7.484505   7.222814   6.129850   4.931368   6.428157
    45  C    8.670974   8.057031   6.821045   5.486793   7.039324
    46  O    8.115526   7.371228   6.035031   4.739799   6.112714
    47  N   10.008399   9.365385   8.121881   6.780813   8.305836
    48  H   10.548267   9.809982   8.506956   7.186381   8.589451
    49  H   10.583035  10.017693   8.838683   7.489946   9.097497
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347170   0.000000
     8  C    5.859862   6.422237   0.000000
     9  C    5.476572   5.740975   1.553231   0.000000
    10  C    4.487303   4.565924   2.557454   1.503924   0.000000
    11  C    3.380620   3.261966   3.672734   2.638266   1.385659
    12  N    4.987945   4.960674   3.239732   2.562032   1.405341
    13  C    4.412493   4.144345   4.429828   3.701327   2.263959
    14  N    3.343418   2.921172   4.654798   3.760023   2.277747
    15  H    4.537166   4.488942   7.978399   7.227122   6.849725
    16  H    5.453035   5.610879   9.251243   8.690912   8.356576
    17  H    4.251977   4.719291   7.617825   7.205779   6.952907
    18  H    4.373300   4.120724   9.384139   8.694290   7.945662
    19  H    4.070326   4.356407   9.086848   8.680320   8.033990
    20  H    3.244202   2.187624   8.138007   7.219765   6.142741
    21  H    2.118437   3.182436   6.634209   6.506334   5.911882
    22  H    1.077807   2.166942   5.234100   5.074100   4.106503
    23  H    6.304969   6.840610   1.097987   2.213806   2.863970
    24  H    5.172101   5.919615   1.096421   2.202802   2.833792
    25  H    6.746385   7.342637   1.095061   2.180685   3.488429
    26  H    5.367937   5.638299   2.178115   1.095925   2.118412
    27  H    6.447079   6.577068   2.182270   1.099229   2.140950
    28  H    3.056869   2.943729   4.112097   3.069027   2.220762
    29  H    5.898502   5.935104   3.244415   2.848378   2.155002
    30  H    5.023285   4.671904   5.295095   4.679409   3.300265
    31  O    3.905628   2.846621   8.389382   7.621272   6.183605
    32  H    4.844284   3.783300   8.983699   8.178739   6.703625
    33  H    3.845360   2.935858   8.861942   8.186371   6.793773
    34  Cu   3.003354   1.969178   6.505472   5.643344   4.209180
    35  C    6.568520   5.349093   9.108031   7.694474   6.733055
    36  H    7.571789   6.366442   9.628847   8.154400   7.266106
    37  H    6.083148   4.983901   8.290898   6.866009   6.029882
    38  H    6.809755   5.582692   9.878615   8.507980   7.552283
    39  C    5.977633   4.679799   8.783769   7.459614   6.277578
    40  H    5.026501   3.697859   8.451394   7.233511   5.990804
    41  H    6.749065   5.416232   9.768520   8.467377   7.236053
    42  C    6.095795   4.922421   7.908597   6.562964   5.369377
    43  H    7.153088   5.999257   8.481129   7.074896   5.996977
    44  H    5.561016   4.513625   6.916786   5.529762   4.408981
    45  C    5.976761   4.858992   7.907878   6.737331   5.377403
    46  O    4.971653   3.922928   7.433556   6.432591   4.968708
    47  N    7.193052   6.114470   8.737516   7.604508   6.280369
    48  H    7.410148   6.406672   8.982582   7.979435   6.612232
    49  H    8.030193   6.920243   9.295745   8.082342   6.852695
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210986   0.000000
    13  C    2.218462   1.364024   0.000000
    14  N    1.406973   2.209294   1.348788   0.000000
    15  H    5.745509   7.946809   7.696509   6.395858   0.000000
    16  H    7.271730   9.434518   9.158239   7.865973   1.772531
    17  H    5.987066   8.062624   7.920014   6.709054   1.779228
    18  H    6.649052   8.738929   8.121758   6.799678   2.538539
    19  H    6.855041   8.840889   8.326191   7.086343   3.100574
    20  H    4.757304   6.658487   5.813452   4.517523   3.717707
    21  H    4.963856   6.668156   6.344783   5.303171   3.923597
    22  H    3.255979   4.470957   4.002254   3.196145   5.435148
    23  H    4.099101   3.044936   4.283544   4.809845   8.870837
    24  H    3.626719   3.587830   4.557863   4.597217   7.450593
    25  H    4.587278   4.233510   5.469525   5.666642   8.423529
    26  H    2.773819   3.425488   4.371119   4.107132   6.437725
    27  H    3.345853   2.845741   4.074282   4.326322   8.012064
    28  H    1.077029   3.267227   3.241537   2.182064   4.699200
    29  H    3.192982   1.014863   2.118708   3.184001   8.905665
    30  H    3.266273   2.168393   1.078109   2.167139   8.543695
    31  O    5.032423   5.976768   4.702726   3.935071   6.814044
    32  H    5.637912   6.337370   5.003040   4.425887   7.684744
    33  H    5.602605   6.669955   5.440834   4.614653   6.701494
    34  Cu   3.053991   4.124613   2.959600   1.977620   6.064319
    35  C    5.689345   7.092866   6.387044   5.455326   6.146416
    36  H    6.361046   7.570098   6.936014   6.144875   7.061909
    37  H    5.007589   6.569019   6.024220   5.023804   5.394519
    38  H    6.414595   7.971122   7.217310   6.189640   5.934280
    39  C    5.214596   6.374198   5.451865   4.622492   6.623705
    40  H    4.790858   6.136005   5.136406   4.152408   5.934903
    41  H    6.192834   7.202761   6.186824   5.459157   7.472300
    42  C    4.555337   5.270442   4.420577   3.890465   7.334493
    43  H    5.346946   5.859801   5.140623   4.776568   8.129918
    44  H    3.626975   4.482624   3.815391   3.204518   6.737386
    45  C    4.649112   4.923604   3.835832   3.595304   8.100014
    46  O    4.137574   4.472406   3.200600   2.877485   7.684511
    47  N    5.747638   5.609150   4.571609   4.651351   9.434330
    48  H    6.146873   5.769695   4.668817   4.926542  10.052525
    49  H    6.382547   6.231771   5.323851   5.412249   9.934008
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768102   0.000000
    18  H    2.499045   3.102378   0.000000
    19  H    2.504188   2.557535   1.757385   0.000000
    20  H    4.794229   4.612583   2.824983   3.905341   0.000000
    21  H    4.225428   2.882799   3.852879   2.792912   4.223875
    22  H    6.329294   4.966180   5.413626   4.939886   4.254407
    23  H   10.146979   8.508306  10.104688   9.793858   8.679970
    24  H    8.589563   6.897064   8.752290   8.294998   7.714378
    25  H    9.653285   8.018548  10.031447   9.703543   8.958615
    26  H    7.901235   6.454963   8.129550   8.148494   6.899096
    27  H    9.545702   8.130037   9.544628   9.646707   7.939004
    28  H    6.257802   5.013173   5.791988   6.046616   4.159032
    29  H   10.382226   8.964295   9.738528   9.789651   7.665017
    30  H    9.967177   8.783384   8.735035   8.959836   6.297251
    31  O    7.836088   7.318964   5.731007   6.300377   3.269031
    32  H    8.732431   8.266853   6.573632   7.222097   4.063085
    33  H    7.523540   7.092539   5.309139   5.770893   3.208046
    34  Cu   7.380528   6.549824   5.761041   6.253877   3.172735
    35  C    7.656634   7.645221   6.339570   7.781930   4.189333
    36  H    8.592461   8.599957   7.382767   8.846506   5.285917
    37  H    7.005623   6.882275   5.974448   7.329494   3.981814
    38  H    7.287386   7.518122   5.879696   7.453806   4.029309
    39  C    8.101698   7.902819   6.470486   7.753679   3.883785
    40  H    7.333764   7.101101   5.562760   6.771149   2.870252
    41  H    8.850556   8.766448   7.043054   8.380104   4.500930
    42  C    8.933842   8.456496   7.482221   8.566928   4.788297
    43  H    9.762859   9.337303   8.395204   9.551400   5.772199
    44  H    8.407465   7.790189   7.198584   8.177434   4.617568
    45  C    9.614281   9.006553   7.971058   8.872078   5.156005
    46  O    9.096821   8.385784   7.376731   8.086362   4.587866
    47  N   10.945582  10.344557   9.250990  10.158385   6.428669
    48  H   11.506503  10.846191   9.730387  10.528958   6.912205
    49  H   11.488985  10.956219   9.851173  10.861781   7.055050
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562983   0.000000
    23  H    7.250346   5.560909   0.000000
    24  H    5.744679   4.496171   1.777939   0.000000
    25  H    7.308109   6.165015   1.767156   1.773211   0.000000
    26  H    6.157410   5.134210   3.103897   2.541885   2.495804
    27  H    7.562095   6.072421   2.556553   3.099899   2.498893
    28  H    4.370050   3.212085   4.748787   3.930716   4.895281
    29  H    7.521550   5.287181   2.743307   3.773823   4.150491
    30  H    7.034621   4.584720   4.982347   5.433365   6.337278
    31  O    5.705621   4.330050   8.527469   8.060462   9.416489
    32  H    6.676600   5.192539   9.042425   8.731817  10.025715
    33  H    5.396471   4.342967   9.036817   8.425920   9.878883
    34  Cu   5.065528   3.288837   6.695763   6.275994   7.513424
    35  C    7.933510   7.292918   9.586410   9.189771   9.807046
    36  H    8.968438   8.243862  10.078006   9.817672  10.281124
    37  H    7.339466   6.796055   8.849854   8.373256   8.930567
    38  H    7.989619   7.642017  10.405390   9.872476  10.573757
    39  C    7.622534   6.601225   9.117678   8.836295   9.606733
    40  H    6.651823   5.709409   8.807329   8.374718   9.317121
    41  H    8.408887   7.372182  10.043368   9.819014  10.619176
    42  C    7.935650   6.493491   8.123035   8.110297   8.737492
    43  H    8.966419   7.528569   8.670652   8.795580   9.247315
    44  H    7.345542   5.914441   7.198317   7.142572   7.708919
    45  C    7.993903   6.206968   7.942163   8.071667   8.840152
    46  O    7.044065   5.135183   7.443122   7.451218   8.436991
    47  N    9.248832   7.334917   8.642085   8.991270   9.662169
    48  H    9.505130   7.451782   8.780049   9.207266   9.948096
    49  H   10.050988   8.210758   9.217902   9.630918  10.163224
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756738   0.000000
    28  H    2.800022   3.839609   0.000000
    29  H    3.869763   2.877538   4.224723   0.000000
    30  H    5.415100   4.955936   4.250446   2.566061   0.000000
    31  O    7.775484   8.240294   5.135082   6.812411   4.605198
    32  H    8.404434   8.709602   5.843782   7.101062   4.719230
    33  H    8.284716   8.886642   5.596600   7.518410   5.384081
    34  Cu   5.813146   6.244922   3.269822   5.037478   3.198856
    35  C    7.412943   7.874038   5.353555   7.942752   6.763870
    36  H    7.896624   8.193871   6.101480   8.342704   7.267197
    37  H    6.488840   7.066655   4.559087   7.439683   6.561133
    38  H    8.154021   8.765645   5.962479   8.861355   7.592300
    39  C    7.375120   7.686999   5.105946   7.207790   5.645406
    40  H    7.133241   7.613009   4.613355   7.037849   5.368596
    41  H    8.433478   8.671795   6.140464   7.992629   6.220166
    42  C    6.650098   6.645353   4.729849   5.995738   4.555478
    43  H    7.170472   6.997697   5.547526   6.476912   5.226286
    44  H    5.571820   5.621392   3.781222   5.252137   4.184005
    45  C    7.033187   6.867764   5.074405   5.565303   3.636786
    46  O    6.768700   6.743803   4.604220   5.182807   2.951458
    47  N    8.010971   7.604013   6.285049   6.066231   4.119208
    48  H    8.484106   8.007932   6.777518   6.138877   4.003454
    49  H    8.455115   7.968662   6.880022   6.636710   4.931652
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976937   0.000000
    33  H    0.976133   1.634346   0.000000
    34  Cu   2.002869   2.601471   2.717734   0.000000
    35  C    5.275977   5.413522   5.856486   4.735136   0.000000
    36  H    6.166795   6.193382   6.805588   5.594156   1.096865
    37  H    5.484958   5.782618   6.049233   4.601092   1.098238
    38  H    5.468734   5.635073   5.896370   5.232254   1.095720
    39  C    4.010355   4.009410   4.710690   3.639699   1.541937
    40  H    3.099499   3.280617   3.721463   2.855210   2.177562
    41  H    4.192467   3.966235   4.855766   4.278101   2.173321
    42  C    4.344350   4.272899   5.221447   3.471147   2.569723
    43  H    5.367215   5.196920   6.248986   4.545049   2.798709
    44  H    4.578373   4.709931   5.428013   3.250743   2.791976
    45  C    3.677923   3.397640   4.639897   3.025975   3.914699
    46  O    2.629239   2.463145   3.603588   1.978686   4.531704
    47  N    4.600081   4.086702   5.549690   4.209962   4.837273
    48  H    4.639946   4.014460   5.558953   4.451722   5.759308
    49  H    5.485845   4.964459   6.422087   5.073502   4.839594
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773274   0.000000
    38  H    1.766622   1.776119   0.000000
    39  C    2.192402   2.197741   2.183294   0.000000
    40  H    3.095955   2.543873   2.517119   1.101093   0.000000
    41  H    2.537483   3.096099   2.502429   1.098407   1.765334
    42  C    2.828753   2.840893   3.523315   1.561641   2.189405
    43  H    2.613377   3.170080   3.799082   2.185238   3.089073
    44  H    3.146252   2.617578   3.802192   2.186289   2.538745
    45  C    4.243446   4.233673   4.723569   2.548607   2.764002
    46  O    5.101106   4.721764   5.208383   3.113049   2.835600
    47  N    4.930460   5.289781   5.640353   3.524424   3.923519
    48  H    5.909436   6.210031   6.507222   4.365405   4.608238
    49  H    4.704736   5.363483   5.671084   3.724162   4.362843
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185907   0.000000
    43  H    2.528091   1.095542   0.000000
    44  H    3.087532   1.098657   1.767133   0.000000
    45  C    2.794231   1.513399   2.158191   2.129502   0.000000
    46  O    3.441275   2.460161   3.346113   2.732783   1.299699
    47  N    3.441757   2.469423   2.572186   3.198319   1.341007
    48  H    4.211674   3.404273   3.587622   4.058299   2.052477
    49  H    3.540473   2.660174   2.326880   3.458103   2.062208
                   46         47         48         49
    46  O    0.000000
    47  N    2.269618   0.000000
    48  H    2.490204   1.016789   0.000000
    49  H    3.199681   1.014402   1.740917   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.242029    1.186504    1.619957
      2          6           0        4.728726    1.924924    0.353360
      3          6           0        3.521781    1.263767   -0.247782
      4          6           0        2.175034    1.585694   -0.200384
      5          7           0        3.576140    0.052899   -0.956360
      6          6           0        2.316120   -0.329371   -1.311930
      7          7           0        1.435740    0.585828   -0.862251
      8          6           0        0.668802   -5.625350    0.579349
      9          6           0        0.051350   -4.488383    1.438758
     10          6           0       -0.418273   -3.310976    0.629466
     11          6           0        0.041700   -2.006728    0.543355
     12          7           0       -1.497378   -3.370557   -0.268848
     13          6           0       -1.676551   -2.150802   -0.852507
     14          7           0       -0.746055   -1.295950   -0.380663
     15          1           0        4.470198    1.149543    2.397334
     16          1           0        6.109387    1.715073    2.029772
     17          1           0        5.557663    0.159406    1.395985
     18          1           0        4.466072    2.956119    0.613952
     19          1           0        5.533432    1.987978   -0.391954
     20          1           0        1.710551    2.439631    0.266285
     21          1           0        4.427240   -0.450909   -1.184750
     22          1           0        2.080688   -1.220659   -1.870361
     23          1           0       -0.056754   -6.049399   -0.127282
     24          1           0        1.534651   -5.268456    0.009198
     25          1           0        1.004279   -6.438824    1.231172
     26          1           0        0.796010   -4.131361    2.159222
     27          1           0       -0.784355   -4.887711    2.030736
     28          1           0        0.854831   -1.548146    1.080489
     29          1           0       -2.053893   -4.197928   -0.457778
     30          1           0       -2.440642   -1.921827   -1.577802
     31          8           0       -0.522810    2.230843   -2.111754
     32          1           0       -1.388442    2.612355   -2.355750
     33          1           0        0.231089    2.645466   -2.572797
     34         29           0       -0.529501    0.574203   -0.986149
     35          6           0       -1.386352    2.896798    3.050293
     36          1           0       -2.207283    2.991655    3.771534
     37          1           0       -0.759537    2.051762    3.365166
     38          1           0       -0.785039    3.810323    3.117350
     39          6           0       -1.921193    2.703496    1.617063
     40          1           0       -1.079596    2.636593    0.910207
     41          1           0       -2.513404    3.580382    1.322348
     42          6           0       -2.803632    1.420789    1.495883
     43          1           0       -3.649699    1.494519    2.187943
     44          1           0       -2.212804    0.544033    1.794663
     45          6           0       -3.291096    1.201394    0.080036
     46          8           0       -2.470148    0.949551   -0.895585
     47          7           0       -4.599835    1.301894   -0.194552
     48          1           0       -4.937220    1.177853   -1.145680
     49          1           0       -5.279198    1.518139    0.527056
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2176071      0.1895719      0.1288399
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2165.0983967362 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12873 LenP2D=   50632.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999890   -0.003263   -0.000872   -0.014415 Ang=  -1.70 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59120668     A.U. after   17 cycles
            NFock= 17  Conv=0.55D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12873 LenP2D=   50632.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000189125    0.000061572    0.000031101
      3        6           0.000206574    0.000090296    0.000376453
      4        6          -0.000050265   -0.000137598   -0.000138915
      5        7          -0.000256762    0.000067102   -0.000382948
      6        6          -0.000252739   -0.000210253   -0.000749653
      7        7          -0.000539019    0.000156844   -0.000183258
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000022899    0.000180542   -0.000028152
     10        6           0.000380893    0.000011970   -0.000261916
     11        6          -0.000335339   -0.000207595    0.000218867
     12        7          -0.000377492   -0.000218252    0.000344880
     13        6           0.000244105    0.000522187   -0.000152075
     14        7          -0.000519465   -0.000339072   -0.000038250
     15        1           0.000050665   -0.000038771    0.000015751
     16        1           0.000169794   -0.000099372   -0.000011887
     17        1          -0.000024691   -0.000111777    0.000005413
     18        1           0.000115719    0.000091136   -0.000029741
     19        1           0.000086346   -0.000004291    0.000132226
     20        1          -0.000008117    0.000091559   -0.000194916
     21        1          -0.000027798   -0.000086951    0.000020541
     22        1           0.000023094    0.000012984    0.000068206
     23        1          -0.000158437    0.000134084    0.000127372
     24        1           0.000132454   -0.000099934    0.000052120
     25        1          -0.000018286    0.000001257   -0.000135136
     26        1           0.000172411   -0.000153883   -0.000093351
     27        1          -0.000019368    0.000136603   -0.000217049
     28        1           0.000044696    0.000008334    0.000024895
     29        1           0.000008382   -0.000136746   -0.000002461
     30        1          -0.000010430    0.000051725    0.000089584
     31        8          -0.000570606    0.000199851   -0.000329983
     32        1          -0.000332082    0.000162497   -0.000171320
     33        1           0.000322927    0.000034295    0.000350067
     34       29           0.002384905   -0.000024463    0.001362515
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000036369    0.000069665   -0.000152179
     37        1          -0.000080729   -0.000030299   -0.000045392
     38        1           0.000033491    0.000053146    0.000030360
     39        6           0.000742567   -0.000417598    0.000130794
     40        1          -0.000228046    0.000003893   -0.000028924
     41        1          -0.000047481    0.000179074   -0.000029789
     42        6          -0.001040193   -0.000214419    0.000397160
     43        1           0.000090028   -0.000023600   -0.000096992
     44        1           0.000014766   -0.000206809   -0.000052534
     45        6          -0.000110805    0.002238679   -0.000782435
     46        8           0.000050258   -0.001138904    0.000094979
     47        7           0.000212053   -0.000907205    0.000069443
     48        1          -0.000171517   -0.000083087    0.000093463
     49        1           0.000143353   -0.000015449   -0.000068072
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002384905 RMS     0.000386598

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000929518 RMS     0.000200162
 Search for a local minimum.
 Step number  15 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15
 DE= -2.10D-04 DEPred=-1.81D-04 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 2.84D-01 DXNew= 5.0454D+00 8.5145D-01
 Trust test= 1.16D+00 RLast= 2.84D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00170   0.00214   0.00230   0.00232   0.00251
     Eigenvalues ---    0.00268   0.00521   0.00618   0.00676   0.00847
     Eigenvalues ---    0.01210   0.01408   0.01549   0.01706   0.01883
     Eigenvalues ---    0.01886   0.01918   0.01958   0.02102   0.02167
     Eigenvalues ---    0.02259   0.02267   0.02296   0.02414   0.02447
     Eigenvalues ---    0.02658   0.02865   0.03335   0.03539   0.03722
     Eigenvalues ---    0.03972   0.04077   0.04468   0.04710   0.04748
     Eigenvalues ---    0.04950   0.05298   0.05319   0.05346   0.05351
     Eigenvalues ---    0.05404   0.05432   0.05469   0.05564   0.05573
     Eigenvalues ---    0.06836   0.08061   0.08171   0.09214   0.09426
     Eigenvalues ---    0.09590   0.11975   0.12237   0.12454   0.12813
     Eigenvalues ---    0.12939   0.12946   0.13712   0.14332   0.15597
     Eigenvalues ---    0.15932   0.15977   0.15986   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16003   0.16009   0.16028   0.16038
     Eigenvalues ---    0.16051   0.16095   0.16197   0.16237   0.18106
     Eigenvalues ---    0.21527   0.21958   0.22036   0.22751   0.22865
     Eigenvalues ---    0.22989   0.23480   0.23929   0.24066   0.24674
     Eigenvalues ---    0.24958   0.25307   0.26971   0.27374   0.27828
     Eigenvalues ---    0.28355   0.30260   0.31776   0.32201   0.32805
     Eigenvalues ---    0.33518   0.33581   0.33837   0.33847   0.33881
     Eigenvalues ---    0.33942   0.33954   0.33979   0.33982   0.34050
     Eigenvalues ---    0.34108   0.34153   0.34172   0.34192   0.34216
     Eigenvalues ---    0.34249   0.36175   0.36259   0.36357   0.36406
     Eigenvalues ---    0.39588   0.40111   0.42683   0.42919   0.44929
     Eigenvalues ---    0.45079   0.45144   0.45160   0.45312   0.45519
     Eigenvalues ---    0.50156   0.50834   0.51439   0.51613   0.53262
     Eigenvalues ---    0.53685   0.56745   0.694131000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-3.79426177D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46194   -0.09293   -0.26828   -0.13813    0.03740
 Iteration  1 RMS(Cart)=  0.05499146 RMS(Int)=  0.00171402
 Iteration  2 RMS(Cart)=  0.00229013 RMS(Int)=  0.00010274
 Iteration  3 RMS(Cart)=  0.00000133 RMS(Int)=  0.00010274
 Iteration  4 RMS(Cart)=  0.00000772 RMS(Int)=  0.00010276
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010276
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00029   0.00001   0.00000   0.00000  -7.67619
    Y1        6.25071  -0.00025   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00012   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00003  -0.00001   0.00000   0.00000   7.77060
    Y8        4.32172  -0.00004   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00010   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00012   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216  -0.00005   0.00001   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00012   0.00000   0.00000   0.00000   4.72043
    R1        2.93548   0.00011   0.00035   0.00064   0.00096   2.93643
    R2        2.07130   0.00005   0.00031   0.00008   0.00030   2.07160
    R3        2.06978  -0.00019  -0.00016  -0.00061  -0.00067   2.06912
    R4        2.07416  -0.00009   0.00027  -0.00059  -0.00032   2.07384
    R5        2.83787   0.00022  -0.00013   0.00087   0.00063   2.83850
    R6        2.07031  -0.00015   0.00032  -0.00056  -0.00024   2.07007
    R7        2.07614  -0.00011   0.00015  -0.00053  -0.00039   2.07575
    R8        2.61822   0.00015   0.00018   0.00061   0.00068   2.61890
    R9        2.65319  -0.00013   0.00016  -0.00033  -0.00016   2.65303
   R10        2.66200   0.00011   0.00005   0.00040   0.00037   2.66237
   R11        2.03769  -0.00010   0.00018  -0.00033  -0.00015   2.03754
   R12        2.57739   0.00013   0.00023   0.00025   0.00048   2.57787
   R13        1.91819  -0.00009   0.00017  -0.00016   0.00001   1.91820
   R14        2.54578  -0.00013  -0.00011   0.00004  -0.00008   2.54570
   R15        2.03676   0.00001   0.00012  -0.00001   0.00011   2.03687
   R16        3.72121   0.00050   0.00270   0.00561   0.00819   3.72939
   R17        2.93518  -0.00003   0.00013  -0.00078  -0.00064   2.93454
   R18        2.07490  -0.00024   0.00052  -0.00108  -0.00052   2.07437
   R19        2.07194  -0.00016   0.00070  -0.00088  -0.00021   2.07172
   R20        2.06937  -0.00011   0.00023  -0.00039  -0.00016   2.06921
   R21        2.84200   0.00001   0.00027  -0.00023   0.00004   2.84204
   R22        2.07100  -0.00024   0.00076  -0.00113  -0.00037   2.07063
   R23        2.07724  -0.00022   0.00054  -0.00108  -0.00054   2.07670
   R24        2.61852   0.00017  -0.00018   0.00039   0.00018   2.61869
   R25        2.65571  -0.00026   0.00024  -0.00079  -0.00053   2.65518
   R26        2.65879   0.00006  -0.00079   0.00038  -0.00042   2.65837
   R27        2.03529  -0.00002   0.00002  -0.00029  -0.00026   2.03503
   R28        2.57763  -0.00018   0.00014  -0.00092  -0.00076   2.57687
   R29        1.91781   0.00002   0.00001  -0.00001   0.00000   1.91781
   R30        2.54884  -0.00001   0.00085  -0.00004   0.00081   2.54965
   R31        2.03733  -0.00010   0.00010  -0.00046  -0.00036   2.03697
   R32        3.73716  -0.00041  -0.00309  -0.00121  -0.00432   3.73284
   R33        1.84614  -0.00012   0.00066  -0.00071  -0.00005   1.84609
   R34        1.84462  -0.00037   0.00042  -0.00086  -0.00044   1.84418
   R35        3.78487   0.00035  -0.00487   0.00233  -0.00254   3.78233
   R36        3.73917   0.00032   0.00486  -0.00532  -0.00058   3.73860
   R37        2.07277  -0.00015   0.00043  -0.00061  -0.00012   2.07266
   R38        2.07537  -0.00007  -0.00030  -0.00043  -0.00075   2.07462
   R39        2.07061  -0.00003   0.00046  -0.00012   0.00028   2.07089
   R40        2.91384  -0.00005  -0.00063  -0.00025  -0.00085   2.91299
   R41        2.08076   0.00005   0.00033   0.00010   0.00043   2.08120
   R42        2.07569  -0.00011   0.00051  -0.00053  -0.00002   2.07567
   R43        2.95107  -0.00051  -0.00168  -0.00459  -0.00621   2.94487
   R44        2.07027  -0.00002   0.00046  -0.00016   0.00030   2.07057
   R45        2.07616  -0.00018   0.00069  -0.00018   0.00051   2.07667
   R46        2.85991   0.00040   0.00079   0.00127   0.00208   2.86198
   R47        2.45608  -0.00073  -0.00212  -0.00160  -0.00374   2.45233
   R48        2.53414   0.00093  -0.00034   0.00174   0.00139   2.53553
   R49        1.92145  -0.00015  -0.00010  -0.00045  -0.00055   1.92090
   R50        1.91694  -0.00004  -0.00002  -0.00009  -0.00012   1.91683
    A1        1.94081  -0.00004  -0.00041  -0.00068  -0.00103   1.93978
    A2        1.91491   0.00007   0.00070   0.00031   0.00096   1.91587
    A3        1.95354  -0.00001  -0.00142  -0.00058  -0.00200   1.95155
    A4        1.88445   0.00000   0.00039   0.00026   0.00064   1.88509
    A5        1.89195  -0.00002   0.00012  -0.00066  -0.00048   1.89147
    A6        1.87571   0.00001   0.00072   0.00144   0.00209   1.87780
    A7        1.96350   0.00005  -0.00133   0.00186   0.00027   1.96377
    A8        1.90997  -0.00004   0.00009  -0.00004   0.00008   1.91005
    A9        1.91601  -0.00002  -0.00027  -0.00111  -0.00126   1.91475
   A10        1.89329  -0.00002   0.00136  -0.00011   0.00132   1.89460
   A11        1.92024   0.00000   0.00020  -0.00098  -0.00070   1.91954
   A12        1.85766   0.00003   0.00005   0.00031   0.00033   1.85799
   A13        2.29859   0.00007   0.00001   0.00021   0.00012   2.29872
   A14        2.15388   0.00001  -0.00007   0.00041   0.00038   2.15427
   A15        1.82894  -0.00008  -0.00008  -0.00011  -0.00019   1.82875
   A16        1.90619   0.00005   0.00007   0.00005   0.00008   1.90627
   A17        2.23638  -0.00005   0.00013  -0.00004   0.00009   2.23647
   A18        2.14050  -0.00001  -0.00023   0.00000  -0.00022   2.14028
   A19        1.91508   0.00005   0.00000   0.00009   0.00004   1.91512
   A20        2.18227  -0.00005  -0.00019   0.00001  -0.00017   2.18210
   A21        2.18565   0.00000   0.00023  -0.00006   0.00019   2.18585
   A22        1.90319   0.00006   0.00004   0.00021   0.00018   1.90337
   A23        2.17566  -0.00004  -0.00044  -0.00041  -0.00084   2.17482
   A24        2.20431  -0.00002   0.00040   0.00019   0.00060   2.20491
   A25        1.87136  -0.00008   0.00006  -0.00029  -0.00020   1.87116
   A26        2.16219  -0.00001  -0.00071  -0.00213  -0.00301   2.15918
   A27        2.24873   0.00009   0.00076   0.00263   0.00348   2.25221
   A28        1.95638   0.00006  -0.00025   0.00035   0.00008   1.95646
   A29        1.94269   0.00003  -0.00061   0.00057  -0.00003   1.94266
   A30        1.91368   0.00009  -0.00002   0.00086   0.00084   1.91452
   A31        1.88903  -0.00007   0.00006  -0.00075  -0.00068   1.88835
   A32        1.87405  -0.00007   0.00062  -0.00064  -0.00005   1.87400
   A33        1.88537  -0.00006   0.00026  -0.00047  -0.00018   1.88518
   A34        1.98173   0.00026  -0.00039   0.00162   0.00122   1.98295
   A35        1.90932  -0.00009  -0.00008   0.00034   0.00022   1.90955
   A36        1.91164  -0.00006  -0.00003  -0.00077  -0.00077   1.91087
   A37        1.88693  -0.00009  -0.00018  -0.00012  -0.00029   1.88664
   A38        1.91432  -0.00008   0.00071  -0.00115  -0.00044   1.91387
   A39        1.85552   0.00005  -0.00001   0.00000   0.00000   1.85552
   A40        2.30054  -0.00013  -0.00158   0.00003  -0.00161   2.29893
   A41        2.15383   0.00013   0.00184  -0.00027   0.00164   2.15547
   A42        1.82872   0.00000  -0.00028   0.00028   0.00000   1.82872
   A43        1.90758  -0.00006   0.00069  -0.00059   0.00010   1.90768
   A44        2.24004  -0.00001  -0.00064   0.00005  -0.00064   2.23939
   A45        2.13547   0.00008  -0.00007   0.00052   0.00040   2.13586
   A46        1.91396   0.00007   0.00001   0.00024   0.00023   1.91419
   A47        2.18295   0.00005  -0.00008   0.00029   0.00021   2.18316
   A48        2.18626  -0.00012   0.00007  -0.00055  -0.00048   2.18578
   A49        1.90334   0.00008  -0.00011   0.00019   0.00006   1.90340
   A50        2.17838  -0.00006  -0.00013   0.00042   0.00030   2.17868
   A51        2.20145  -0.00002   0.00023  -0.00059  -0.00035   2.20110
   A52        1.87111  -0.00009  -0.00031  -0.00003  -0.00033   1.87078
   A53        2.23635  -0.00014   0.00405  -0.00032   0.00358   2.23993
   A54        2.17461   0.00022  -0.00382  -0.00001  -0.00375   2.17087
   A55        1.98286  -0.00005  -0.00119  -0.00126  -0.00258   1.98027
   A56        2.04926   0.00066   0.00724   0.01590   0.02300   2.07226
   A57        2.23872  -0.00061  -0.00773  -0.01566  -0.02353   2.21519
   A58        1.66654   0.00041  -0.00222   0.00501   0.00296   1.66950
   A59        1.59794  -0.00064  -0.00580  -0.01490  -0.02008   1.57786
   A60        2.91669  -0.00037   0.00410  -0.00290   0.00129   2.91798
   A61        2.83917   0.00047   0.01218   0.00937   0.02147   2.86064
   A62        1.62881  -0.00021   0.00033  -0.00121  -0.00123   1.62757
   A63        1.44254   0.00045   0.00442   0.01000   0.01394   1.45649
   A64        1.88093   0.00005  -0.00085   0.00077  -0.00010   1.88082
   A65        1.87380   0.00001  -0.00050  -0.00029  -0.00079   1.87300
   A66        1.94167  -0.00008   0.00006  -0.00044  -0.00043   1.94123
   A67        1.88677  -0.00006   0.00018  -0.00054  -0.00031   1.88646
   A68        1.94766   0.00005   0.00037  -0.00002   0.00035   1.94801
   A69        1.93024   0.00003   0.00069   0.00051   0.00122   1.93146
   A70        1.91686  -0.00010   0.00045  -0.00092  -0.00054   1.91632
   A71        1.91381   0.00006  -0.00035   0.00073   0.00038   1.91419
   A72        1.95099  -0.00013   0.00066  -0.00264  -0.00186   1.94913
   A73        1.86330  -0.00009  -0.00043  -0.00076  -0.00117   1.86213
   A74        1.90941   0.00017   0.00005   0.00228   0.00229   1.91170
   A75        1.90736   0.00009  -0.00043   0.00141   0.00094   1.90831
   A76        1.90932   0.00004  -0.00167  -0.00034  -0.00194   1.90739
   A77        1.90763   0.00000   0.00180  -0.00027   0.00155   1.90918
   A78        1.95377   0.00019   0.00421   0.00584   0.00994   1.96370
   A79        1.87258   0.00000  -0.00024  -0.00079  -0.00107   1.87152
   A80        1.93049  -0.00016  -0.00092  -0.00340  -0.00426   1.92623
   A81        1.88804  -0.00007  -0.00332  -0.00132  -0.00466   1.88338
   A82        2.12575   0.00076   0.00027   0.00344   0.00336   2.12911
   A83        2.08869  -0.00087  -0.00061  -0.00396  -0.00440   2.08429
   A84        2.06833   0.00010   0.00041   0.00065   0.00122   2.06955
   A85        2.10160   0.00000   0.00168   0.00003   0.00170   2.10330
   A86        2.12224   0.00012  -0.00210   0.00081  -0.00129   2.12095
   A87        2.05919  -0.00012   0.00052  -0.00092  -0.00042   2.05878
   A88        2.72456  -0.00003   0.01248   0.01825   0.03019   2.75474
   A89        2.39498  -0.00033  -0.00692   0.01311   0.00564   2.40062
    D1       -1.04102   0.00004  -0.00555  -0.00282  -0.00839  -1.04941
    D2        1.06485   0.00002  -0.00464  -0.00177  -0.00649   1.05836
    D3        3.09762   0.00002  -0.00469  -0.00206  -0.00676   3.09086
    D4       -3.12454   0.00003  -0.00623  -0.00292  -0.00916  -3.13370
    D5       -1.01867   0.00000  -0.00532  -0.00186  -0.00726  -1.02593
    D6        1.01410   0.00001  -0.00536  -0.00215  -0.00753   1.00657
    D7        1.07798  -0.00002  -0.00668  -0.00456  -0.01114   1.06684
    D8       -3.09934  -0.00004  -0.00578  -0.00350  -0.00923  -3.10857
    D9       -1.06656  -0.00004  -0.00582  -0.00379  -0.00951  -1.07607
   D10        1.78879  -0.00008  -0.01927  -0.02717  -0.04654   1.74225
   D11       -1.27886  -0.00014  -0.01556  -0.03790  -0.05351  -1.33237
   D12       -0.32664  -0.00004  -0.01946  -0.02824  -0.04773  -0.37437
   D13        2.88890  -0.00010  -0.01576  -0.03897  -0.05470   2.83420
   D14       -2.35224  -0.00007  -0.02040  -0.02802  -0.04848  -2.40072
   D15        0.86330  -0.00013  -0.01670  -0.03875  -0.05545   0.80785
   D16       -3.07375   0.00029   0.00163   0.00173   0.00348  -3.07028
   D17        0.05163   0.00005  -0.00165   0.00201   0.00037   0.05200
   D18        0.00401   0.00034  -0.00156   0.01100   0.00951   0.01352
   D19        3.12940   0.00010  -0.00485   0.01128   0.00640   3.13580
   D20        3.08232  -0.00017  -0.00455  -0.00082  -0.00545   3.07686
   D21       -0.07901  -0.00003  -0.00274   0.00148  -0.00130  -0.08031
   D22       -0.00219  -0.00022  -0.00169  -0.00911  -0.01084  -0.01303
   D23        3.11967  -0.00008   0.00012  -0.00681  -0.00669   3.11298
   D24       -0.00445  -0.00035   0.00428  -0.00913  -0.00492  -0.00938
   D25        3.09509  -0.00027   0.00632  -0.00421   0.00196   3.09705
   D26       -3.13091  -0.00012   0.00734  -0.00939  -0.00202  -3.13293
   D27       -0.03136  -0.00004   0.00938  -0.00447   0.00486  -0.02651
   D28       -0.00053   0.00001   0.00446   0.00372   0.00818   0.00766
   D29        3.13344   0.00015  -0.00083   0.00286   0.00209   3.13553
   D30       -3.12234  -0.00013   0.00265   0.00142   0.00402  -3.11832
   D31        0.01162   0.00001  -0.00264   0.00056  -0.00207   0.00955
   D32        0.00301   0.00020  -0.00530   0.00324  -0.00201   0.00099
   D33       -3.09377   0.00012  -0.00742  -0.00185  -0.00917  -3.10293
   D34       -3.13080   0.00006   0.00010   0.00412   0.00422  -3.12658
   D35        0.05561  -0.00002  -0.00202  -0.00097  -0.00293   0.05268
   D36       -2.26950   0.00045   0.01797   0.00002   0.01837  -2.25113
   D37        1.14876   0.00004   0.00823  -0.00578   0.00238   1.15114
   D38        0.05039   0.00013   0.02369   0.01080   0.03437   0.08476
   D39        0.82052   0.00055   0.02044   0.00594   0.02669   0.84721
   D40       -2.04441   0.00014   0.01070   0.00014   0.01070  -2.03371
   D41        3.14041   0.00023   0.02616   0.01673   0.04268  -3.10009
   D42       -1.07975  -0.00002   0.00166  -0.00607  -0.00445  -1.08420
   D43        3.09402  -0.00001   0.00221  -0.00725  -0.00505   3.08897
   D44        1.06668   0.00001   0.00228  -0.00701  -0.00474   1.06194
   D45        1.03881  -0.00004   0.00113  -0.00639  -0.00529   1.03352
   D46       -1.07060  -0.00003   0.00168  -0.00757  -0.00589  -1.07650
   D47       -3.09794   0.00000   0.00175  -0.00732  -0.00558  -3.10352
   D48        3.12386  -0.00003   0.00105  -0.00606  -0.00499   3.11887
   D49        1.01444  -0.00002   0.00160  -0.00724  -0.00559   1.00885
   D50       -1.01290   0.00001   0.00168  -0.00699  -0.00528  -1.01818
   D51       -1.95535   0.00011  -0.00420   0.01757   0.01344  -1.94191
   D52        1.16884   0.00014  -0.00522   0.02130   0.01613   1.18497
   D53        0.16661   0.00010  -0.00469   0.01898   0.01431   0.18092
   D54       -2.99238   0.00013  -0.00571   0.02270   0.01700  -2.97538
   D55        2.18288   0.00007  -0.00442   0.01830   0.01390   2.19678
   D56       -0.97611   0.00010  -0.00544   0.02203   0.01660  -0.95952
   D57        3.13120  -0.00019  -0.00029  -0.00023  -0.00055   3.13065
   D58       -0.02540   0.00001  -0.00762  -0.00188  -0.00949  -0.03489
   D59        0.00463  -0.00022   0.00057  -0.00345  -0.00289   0.00174
   D60        3.13122  -0.00002  -0.00676  -0.00510  -0.01183   3.11939
   D61       -3.13758   0.00021  -0.00053   0.00389   0.00337  -3.13420
   D62       -0.00231   0.00007  -0.00159   0.00061  -0.00097  -0.00328
   D63       -0.00940   0.00023  -0.00133   0.00676   0.00544  -0.00396
   D64        3.12586   0.00009  -0.00239   0.00348   0.00109   3.12696
   D65        0.00171   0.00014   0.00038  -0.00104  -0.00064   0.00107
   D66       -3.09054   0.00024   0.00250   0.00699   0.00956  -3.08098
   D67       -3.12595  -0.00005   0.00718   0.00049   0.00768  -3.11827
   D68        0.06498   0.00005   0.00931   0.00853   0.01788   0.08286
   D69        0.01087  -0.00015   0.00162  -0.00769  -0.00606   0.00480
   D70       -3.13611  -0.00013  -0.00217  -0.00306  -0.00522  -3.14133
   D71       -3.12438  -0.00001   0.00268  -0.00441  -0.00172  -3.12610
   D72        0.01183   0.00001  -0.00110   0.00023  -0.00087   0.01095
   D73       -0.00767   0.00001  -0.00122   0.00532   0.00409  -0.00358
   D74        3.08679  -0.00010  -0.00299  -0.00236  -0.00536   3.08143
   D75        3.13940  -0.00002   0.00263   0.00061   0.00323  -3.14055
   D76       -0.04933  -0.00013   0.00086  -0.00708  -0.00621  -0.05554
   D77        0.57715  -0.00001  -0.02536   0.00259  -0.02277   0.55438
   D78        2.55879  -0.00020  -0.03551  -0.02042  -0.05593   2.50286
   D79       -2.40012   0.00030  -0.02921   0.00302  -0.02619  -2.42630
   D80       -2.50718   0.00012  -0.02303   0.01192  -0.01109  -2.51827
   D81       -0.52554  -0.00007  -0.03318  -0.01109  -0.04425  -0.56980
   D82        0.79873   0.00043  -0.02688   0.01234  -0.01451   0.78423
   D83       -3.07166   0.00012  -0.03280   0.01170  -0.02125  -3.09291
   D84        1.22031   0.00018  -0.02285   0.03214   0.00946   1.22977
   D85       -0.13166  -0.00019  -0.02743   0.01111  -0.01633  -0.14800
   D86        0.25018   0.00009  -0.01896   0.01881  -0.00031   0.24987
   D87       -1.74103   0.00015  -0.00901   0.03924   0.03039  -1.71063
   D88       -3.09300  -0.00021  -0.01359   0.01822   0.00460  -3.08840
   D89       -0.29954  -0.00038  -0.01515  -0.01472  -0.03014  -0.32968
   D90        2.88956  -0.00053  -0.02998  -0.01323  -0.04348   2.84608
   D91        1.45700   0.00014  -0.01049   0.00408  -0.00626   1.45074
   D92       -1.63709  -0.00001  -0.02532   0.00556  -0.01960  -1.65669
   D93       -1.98656   0.00062   0.00182   0.01373   0.01566  -1.97090
   D94        1.20254   0.00047  -0.01301   0.01522   0.00232   1.20486
   D95        3.11673  -0.00009   0.00226  -0.00587  -0.00360   3.11313
   D96        1.07439   0.00004   0.00272  -0.00484  -0.00208   1.07231
   D97       -1.04369  -0.00004   0.00308  -0.00538  -0.00231  -1.04599
   D98       -1.06504  -0.00006   0.00147  -0.00520  -0.00379  -1.06883
   D99       -3.10738   0.00007   0.00193  -0.00418  -0.00227  -3.10966
   D100       1.05773   0.00000   0.00228  -0.00471  -0.00250   1.05523
   D101       1.03598  -0.00008   0.00240  -0.00555  -0.00312   1.03287
   D102      -1.00636   0.00005   0.00286  -0.00453  -0.00161  -1.00796
   D103      -3.12443  -0.00002   0.00322  -0.00506  -0.00183  -3.12626
   D104       1.02994   0.00008  -0.01648  -0.00189  -0.01832   1.01162
   D105      -1.01566   0.00006  -0.01627  -0.00059  -0.01681  -1.03248
   D106      -3.10707   0.00003  -0.01597  -0.00247  -0.01836  -3.12543
   D107      -3.12619  -0.00001  -0.01544  -0.00323  -0.01866   3.13834
   D108       1.11140  -0.00003  -0.01522  -0.00193  -0.01715   1.09425
   D109      -0.98001  -0.00006  -0.01493  -0.00381  -0.01870  -0.99871
   D110      -1.09187   0.00003  -0.01617  -0.00204  -0.01822  -1.11009
   D111      -3.13747   0.00001  -0.01596  -0.00074  -0.01672   3.12900
   D112       1.05431  -0.00002  -0.01566  -0.00263  -0.01827   1.03604
   D113       1.12993  -0.00007  -0.01186  -0.04087  -0.05282   1.07711
   D114      -1.98021   0.00002  -0.01462  -0.04585  -0.06053  -2.04074
   D115      -3.01912  -0.00001  -0.01173  -0.03964  -0.05142  -3.07054
   D116       0.15392   0.00008  -0.01449  -0.04462  -0.05913   0.09479
   D117      -0.97292  -0.00014  -0.01453  -0.04328  -0.05780  -1.03072
   D118       2.20012  -0.00005  -0.01729  -0.04826  -0.06551   2.13461
   D119       3.11694  -0.00014   0.00886  -0.00210   0.00673   3.12366
   D120      -0.00551  -0.00011   0.00428   0.00275   0.00700   0.00149
   D121       0.00576  -0.00007   0.00618  -0.00697  -0.00076   0.00500
   D122      -3.11668  -0.00003   0.00160  -0.00212  -0.00049  -3.11717
         Item               Value     Threshold  Converged?
 Maximum Force            0.000930     0.000450     NO 
 RMS     Force            0.000202     0.000300     YES
 Maximum Displacement     0.265929     0.001800     NO 
 RMS     Displacement     0.055640     0.001200     NO 
 Predicted change in Energy=-1.333561D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.157711    2.776503    0.370453
      3          6           0       -2.907312    2.068345   -0.066843
      4          6           0       -2.590485    0.721572   -0.147067
      5          7           0       -1.727325    2.736172   -0.431031
      6          6           0       -0.747149    1.826098   -0.699209
      7          7           0       -1.242726    0.584396   -0.533889
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.202416    1.129472    3.057369
     10          6           0        2.587744    0.328309    1.942846
     11          6           0        1.278564    0.212793    1.503509
     12          7           0        3.329195   -0.497203    1.080890
     13          6           0        2.494953   -1.080579    0.173597
     14          7           0        1.232639   -0.663682    0.404132
     15          1           0       -3.894596    2.488759    2.536802
     16          1           0       -4.997063    3.807150    2.101856
     17          1           0       -3.250204    4.037003    1.943328
     18          1           0       -4.998974    2.079399    0.291069
     19          1           0       -4.376908    3.607821   -0.313239
     20          1           0       -3.225110   -0.125257    0.059547
     21          1           0       -1.625254    3.743852   -0.498308
     22          1           0        0.254727    2.078117   -1.006652
     23          1           0        4.971902    1.919650    1.988047
     24          1           0        3.554682    2.990594    1.933675
     25          1           0        4.505506    2.839780    3.422459
     26          1           0        2.391206    1.539706    3.669143
     27          1           0        3.779658    0.465082    3.715436
     28          1           0        0.394765    0.674567    1.910147
     29          1           0        4.334451   -0.630260    1.122144
     30          1           0        2.807715   -1.760872   -0.601835
     31          8           0       -1.515228   -1.645402   -2.239882
     32          1           0       -1.420117   -2.529918   -2.643540
     33          1           0       -2.092953   -1.046001   -2.749131
     34         29           0       -0.324601   -1.153849   -0.707930
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.811791   -4.491812    3.059384
     37          1           0       -2.452700   -2.756940    3.124393
     38          1           0       -3.941766   -3.335226    2.348866
     39          6           0       -2.149481   -3.658438    1.143618
     40          1           0       -2.255255   -2.713530    0.587855
     41          1           0       -2.620144   -4.439201    0.530946
     42          6           0       -0.637580   -3.988252    1.327601
     43          1           0       -0.537034   -4.926992    1.883672
     44          1           0       -0.163065   -3.200853    1.929662
     45          6           0        0.101636   -4.075219    0.008625
     46          8           0        0.195433   -3.060667   -0.795090
     47          7           0        0.656531   -5.239777   -0.360393
     48          1           0        1.143058   -5.320905   -1.249201
     49          1           0        0.591894   -6.066625    0.223587
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553894   0.000000
     3  C    2.541336   1.502071   0.000000
     4  C    3.571135   2.635672   1.385861   0.000000
     5  N    3.298336   2.559449   1.403921   2.210044   0.000000
     6  C    4.423639   3.698566   2.263819   2.218722   1.364149
     7  N    4.576218   3.757700   2.278394   1.408866   2.208066
     8  C    8.270346   8.569469   7.499025   7.397226   6.577576
     9  C    7.683087   8.006479   6.926108   6.632684   6.249222
    10  C    7.287672   7.346240   6.104279   5.597897   5.482054
    11  C    6.181097   6.116332   4.840521   4.237074   4.375529
    12  N    8.346602   8.202173   6.840566   6.167325   6.189428
    13  C    8.061476   7.692450   6.257635   5.404836   5.723705
    14  N    6.769949   6.394677   4.982468   4.103539   4.584528
    15  H    1.096243   2.201157   2.816105   3.467968   3.683247
    16  H    1.094930   2.182773   3.477609   4.513321   4.272434
    17  H    1.097428   2.210512   2.834427   3.974551   3.106267
    18  H    2.178873   1.095436   2.122092   2.799371   3.414156
    19  H    2.184562   1.098441   2.142524   3.398434   2.791762
    20  H    3.951184   3.063760   2.220104   1.078220   3.266773
    21  H    3.396766   2.846727   2.153407   3.192055   1.015068
    22  H    5.308439   4.674802   3.298761   3.267160   2.166312
    23  H    9.141390   9.311318   8.144120   7.948823   7.169259
    24  H    7.624082   7.872135   6.827150   6.873210   5.792768
    25  H    8.727304   9.185319   8.229230   8.220791   7.328595
    26  H    6.939878   7.436352   6.504717   6.328510   5.933401
    27  H    8.552029   8.918150   7.848035   7.454088   7.257954
    28  H    5.177227   5.245363   4.093265   3.625749   3.772876
    29  H    9.300906   9.180844   7.819161   7.168897   7.105656
    30  H    8.876184   8.369604   6.900047   5.959018   6.388988
    31  O    6.896679   5.774930   4.522378   3.337457   4.745010
    32  H    7.813385   6.688549   5.476781   4.263136   5.720252
    33  H    6.616548   5.348512   4.190107   3.184744   4.451080
    34  Cu   6.348476   5.594936   4.178985   2.994328   4.144463
    35  C    6.993311   6.798018   6.177898   5.034033   7.031568
    36  H    7.994585   7.865765   7.267605   6.124515   8.099557
    37  H    6.407183   6.411727   5.802933   4.777184   6.583425
    38  H    6.664464   6.427595   6.008687   4.951086   7.035158
    39  C    7.256259   6.785223   5.902166   4.587466   6.599150
    40  H    6.407579   5.814385   4.870332   3.528799   5.569210
    41  H    7.985947   7.379448   6.541251   5.205205   7.294416
    42  C    8.075173   7.685660   6.616534   5.307629   7.035496
    43  H    8.957658   8.645402   7.639206   6.344040   8.093128
    44  H    7.587771   7.356434   6.267485   5.058714   6.577845
    45  C    8.669080   8.075832   6.841260   5.502814   7.066361
    46  O    8.096986   7.374341   6.038554   4.742004   6.118242
    47  N   10.005611   9.379329   8.136080   6.791635   8.324874
    48  H   10.536282   9.812719   8.509082   7.187877   8.592147
    49  H   10.588232  10.038986   8.860391   7.506300   9.126694
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347127   0.000000
     8  C    5.870817   6.415862   0.000000
     9  C    5.495110   5.740517   1.552891   0.000000
    10  C    4.510580   4.568622   2.558205   1.503943   0.000000
    11  C    3.399740   3.262819   3.667879   2.637421   1.385754
    12  N    5.018272   4.967880   3.249807   2.562931   1.405058
    13  C    4.440921   4.152460   4.434505   3.701482   2.263585
    14  N    3.366886   2.926605   4.653835   3.759667   2.277718
    15  H    4.562599   4.481981   8.009206   7.244739   6.858649
    16  H    5.461896   5.606099   9.246578   8.678389   8.346072
    17  H    4.258684   4.699687   7.592704   7.164575   6.916360
    18  H    4.372966   4.126135   9.392306   8.707329   7.959458
    19  H    4.061855   4.360376   9.059795   8.657331   8.021939
    20  H    3.244039   2.187606   8.119113   7.202387   6.127138
    21  H    2.118776   3.182728   6.664159   6.540965   5.947648
    22  H    1.077864   2.167273   5.259787   5.109312   4.147811
    23  H    6.319622   6.838469   1.097710   2.213348   2.866813
    24  H    5.176280   5.907096   1.096309   2.202397   2.832456
    25  H    6.753228   7.333596   1.094976   2.180937   3.489205
    26  H    5.386445   5.637691   2.177835   1.095729   2.118067
    27  H    6.467877   6.579919   2.181193   1.098942   2.140429
    28  H    3.072251   2.943267   4.104160   3.066914   2.220387
    29  H    5.930739   5.943293   3.261275   2.850133   2.154853
    30  H    5.051028   4.680915   5.301209   4.679706   3.299768
    31  O    3.874910   2.820756   8.378416   7.616887   6.182648
    32  H    4.817487   3.765773   8.995319   8.201178   6.728102
    33  H    3.776549   2.878954   8.822128   8.154083   6.768479
    34  Cu   3.009768   1.973509   6.497868   5.641886   4.207750
    35  C    6.609474   5.382849   9.108031   7.694093   6.725918
    36  H    7.635820   6.414161   9.702433   8.232225   7.323606
    37  H    6.207501   5.100156   8.297683   6.862145   6.026682
    38  H    6.792319   5.564039   9.824374   8.454280   7.498056
    39  C    5.953376   4.651653   8.750372   7.431644   6.242934
    40  H    4.953700   3.627650   8.333583   7.117116   5.877366
    41  H    6.653973   5.316736   9.731024   8.443645   7.200328
    42  C    6.158459   4.973978   7.966389   6.627878   5.423462
    43  H    7.233232   6.059538   8.609085   7.214001   6.114403
    44  H    5.702837   4.643583   6.985244   5.599099   4.474608
    45  C    6.003916   4.879923   7.942652   6.782219   5.414149
    46  O    4.977762   3.927214   7.430616   6.437441   4.970373
    47  N    7.211913   6.128480   8.782871   7.663547   6.327565
    48  H    7.413165   6.409073   9.012646   8.024641   6.647549
    49  H    8.058514   6.940870   9.361989   8.162657   6.916246
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210834   0.000000
    13  C    2.218350   1.363623   0.000000
    14  N    1.406751   2.209358   1.349217   0.000000
    15  H    5.745373   7.951025   7.690985   6.385508   0.000000
    16  H    7.256785   9.428489   9.150868   7.853649   1.772785
    17  H    5.943716   8.036872   7.894835   6.675436   1.778908
    18  H    6.660459   8.753348   8.133769   6.809573   2.535852
    19  H    6.841868   8.841880   8.333101   7.087128   3.099622
    20  H    4.741560   6.643824   5.800411   4.503351   3.663070
    21  H    4.990772   6.710214   6.379866   5.329945   3.992126
    22  H    3.290681   4.521334   4.048328   3.234824   5.471890
    23  H    4.097423   3.059836   4.292887   4.812949   8.901674
    24  H    3.616895   3.597612   4.560191   4.591853   7.490484
    25  H    4.582203   4.242889   5.474179   5.665352   8.453954
    26  H    2.772840   3.424598   4.369839   4.105788   6.457105
    27  H    3.348394   2.840729   4.072365   4.327372   8.023629
    28  H    1.076889   3.266740   3.241440   2.181977   4.699214
    29  H    3.192901   1.014862   2.118084   3.184006   8.913291
    30  H    3.265903   2.168032   1.077921   2.167177   8.534130
    31  O    5.027041   5.984507   4.714389   3.937684   6.750510
    32  H    5.657151   6.368616   5.036330   4.450646   7.625359
    33  H    5.571054   6.661076   5.439892   4.598782   6.609201
    34  Cu   3.054228   4.120836   2.955054   1.975333   6.044976
    35  C    5.695477   7.061714   6.354372   5.442683   6.125762
    36  H    6.425345   7.588350   6.937277   6.169470   7.083356
    37  H    5.036756   6.535490   5.999721   5.036197   5.471900
    38  H    6.368274   7.907529   7.158672   6.139512   5.827207
    39  C    5.183382   6.325602   5.399729   4.577569   6.540215
    40  H    4.678639   6.028372   5.040101   4.049819   5.792206
    41  H    6.147101   7.157962   6.129622   5.395791   7.324228
    42  C    4.620750   5.289952   4.427081   3.924700   7.349965
    43  H    5.464276   5.934241   5.187696   4.847328   8.166588
    44  H    3.729997   4.497335   3.826799   3.272991   6.831151
    45  C    4.691150   4.936506   3.837063   3.615823   8.089954
    46  O    4.143943   4.462187   3.185419   2.873928   7.656759
    47  N    5.795824   5.631380   4.578632   4.675151   9.425325
    48  H    6.182037   5.785899   4.672509   4.942798  10.035070
    49  H    6.445216   6.264683   5.337114   5.443798   9.933486
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769034   0.000000
    18  H    2.502814   3.101672   0.000000
    19  H    2.501401   2.558467   1.757335   0.000000
    20  H    4.772282   4.568771   2.839138   3.924472   0.000000
    21  H    4.258399   2.947539   3.843892   2.761224   4.223831
    22  H    6.343002   4.982384   5.411604   4.926749   4.254516
    23  H   10.146717   8.490477  10.115513   9.774767   8.665550
    24  H    8.592287   6.884877   8.757480   8.266784   7.693274
    25  H    9.642543   7.985750  10.035882   9.666572   8.936613
    26  H    7.885696   6.406280   8.143550   8.120581   6.880719
    27  H    9.529108   8.081951   9.560162   9.624791   7.923434
    28  H    6.238721   4.959120   5.804084   6.026300   4.143421
    29  H   10.379191   8.943415   9.754269   9.793336   7.650562
    30  H    9.961294   8.763080   8.745819   8.973570   6.285510
    31  O    7.791289   7.266299   5.693535   6.284705   3.243749
    32  H    8.687448   8.216630   6.531917   7.200330   4.043151
    33  H    7.451108   7.013938   5.239838   5.727834   3.165157
    34  Cu   7.371452   6.521752   5.770758   6.265020   3.171746
    35  C    7.668348   7.618267   6.409440   7.836557   4.219996
    36  H    8.635106   8.612693   7.458429   8.912252   5.313818
    37  H    7.113835   6.941800   6.156413   7.485324   4.112865
    38  H    7.224140   7.415691   5.888156   7.448627   4.007303
    39  C    8.047481   7.814790   6.462912   7.738371   3.849098
    40  H    7.233878   6.956790   5.530665   6.728511   2.814052
    41  H    8.724667   8.616137   6.943235   8.279700   4.381587
    42  C    8.965091   8.462247   7.544040   8.624109   4.819336
    43  H    9.809419   9.365792   8.457826   9.613225   5.797400
    44  H    8.515239   7.868746   7.345207   8.315354   4.725753
    45  C    9.618217   8.988106   7.998458   8.898880   5.164498
    46  O    9.084119   8.351542   7.387955   8.099828   4.587717
    47  N   10.948639  10.326100   9.272512  10.179279   6.434423
    48  H   11.500090  10.819585   9.739686  10.538890   6.912920
    49  H   11.500251  10.945433   9.880287  10.889081   7.063730
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562697   0.000000
    23  H    7.282316   5.589729   0.000000
    24  H    5.771800   4.513074   1.777185   0.000000
    25  H    7.333211   6.185974   1.766834   1.772932   0.000000
    26  H    6.193372   5.168896   3.103294   2.543738   2.494256
    27  H    7.597305   6.109430   2.553642   3.098950   2.500376
    28  H    4.393363   3.239950   4.744099   3.917857   4.886044
    29  H    7.568144   5.339590   2.767341   3.791728   4.166760
    30  H    7.068516   4.628116   4.993739   5.437205   6.343771
    31  O    5.664737   4.303277   8.524543   8.038347   9.403627
    32  H    6.633573   5.168993   9.061355   8.727861  10.037082
    33  H    5.312969   4.278779   9.008225   8.373682   9.835013
    34  Cu   5.071796   3.297038   6.690861   6.261255   7.505939
    35  C    7.985930   7.334379   9.582172   9.192468   9.809372
    36  H    9.049376   8.312650  10.141030   9.888660  10.364696
    37  H    7.487919   6.911836   8.847966   8.398845   8.934694
    38  H    7.974082   7.627211  10.353617   9.817592  10.518541
    39  C    7.600305   6.581181   9.085275   8.796095   9.576472
    40  H    6.578331   5.639357   8.698200   8.252492   9.196854
    41  H    8.307318   7.287285  10.009860   9.762068  10.588641
    42  C    8.005927   6.560928   8.173480   8.163741   8.801238
    43  H    9.057681   7.619213   8.788388   8.912508   9.387109
    44  H    7.500798   6.055082   7.251955   7.221888   7.779027
    45  C    8.023528   6.238411   7.973460   8.096608   8.880628
    46  O    7.050139   5.143479   7.440703   7.439655   8.436808
    47  N    9.269906   7.357355   8.683029   9.022252   9.716163
    48  H    9.507745   7.456104   8.807125   9.221043   9.986353
    49  H   10.083766   8.244028   9.277844   9.681721  10.240762
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756348   0.000000
    28  H    2.797911   3.841933   0.000000
    29  H    3.869387   2.869274   4.224292   0.000000
    30  H    5.413737   4.953622   4.250146   2.565406   0.000000
    31  O    7.766705   8.243529   5.123775   6.822937   4.624323
    32  H    8.422469   8.743241   5.856499   7.134713   4.757578
    33  H    8.245472   8.863496   5.554995   7.514728   5.398006
    34  Cu   5.812883   6.247563   3.273365   5.032900   3.192356
    35  C    7.420257   7.870332   5.377665   7.902368   6.718861
    36  H    7.988879   8.273355   6.188233   8.350644   7.241643
    37  H    6.497795   7.040813   4.621439   7.388991   6.522951
    38  H    8.100285   8.713796   5.922535   8.793034   7.532644
    39  C    7.349613   7.666313   5.082882   7.156235   5.587589
    40  H    7.012414   7.503700   4.500029   6.931789   5.287398
    41  H    8.408878   8.668935   6.094464   7.951348   6.157783
    42  C    6.724186   6.711626   4.811130   6.003283   4.533651
    43  H    7.319882   7.145883   5.678592   6.540122   5.233488
    44  H    5.658886   5.672137   3.915410   5.242870   4.160235
    45  C    7.083001   6.919727   5.124664   5.569954   3.612717
    46  O    6.776003   6.754437   4.616277   5.168571   2.924180
    47  N    8.075125   7.675397   6.340610   6.080514   4.097397
    48  H    8.533227   8.067027   6.818145   6.149017   3.982964
    49  H    8.541993   8.063377   6.951763   6.660946   4.912300
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976911   0.000000
    33  H    0.975901   1.632748   0.000000
    34  Cu   2.001523   2.615398   2.702814   0.000000
    35  C    5.285716   5.441011   5.867508   4.748463   0.000000
    36  H    6.153482   6.189437   6.791847   5.614336   1.096804
    37  H    5.557861   5.864027   6.128215   4.667484   1.097842
    38  H    5.458956   5.650784   5.886276   5.214047   1.095867
    39  C    3.987815   4.018470   4.688445   3.609901   1.541489
    40  H    3.112015   3.342616   3.733962   2.799837   2.176942
    41  H    4.087009   3.893942   4.748751   4.194981   2.173201
    42  C    4.357309   4.302216   5.233994   3.503595   2.565009
    43  H    5.359981   5.198216   6.240660   4.582372   2.783515
    44  H    4.651115   4.790043   5.500814   3.342635   2.795837
    45  C    3.684297   3.426028   4.647322   3.038015   3.917702
    46  O    2.648917   2.511666   3.621307   1.978380   4.531114
    47  N    4.600930   4.107136   5.554592   4.216422   4.848853
    48  H    4.642979   4.037779   5.567437   4.450995   5.773973
    49  H    5.482322   4.977640   6.422781   5.083607   4.851404
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772838   0.000000
    38  H    1.766175   1.775717   0.000000
    39  C    2.191649   2.197296   2.183890   0.000000
    40  H    3.095234   2.544581   2.516344   1.101323   0.000000
    41  H    2.536237   3.095805   2.504053   1.098399   1.764744
    42  C    2.824861   2.835358   3.519528   1.558356   2.188381
    43  H    2.597345   3.149332   3.787127   2.181031   3.087206
    44  H    3.155724   2.620471   3.804257   2.184742   2.532822
    45  C    4.238955   4.239163   4.730056   2.555278   2.782919
    46  O    5.093971   4.739958   5.203485   3.100732   2.835297
    47  N    4.927837   5.289190   5.666722   3.554769   3.969835
    48  H    5.906955   6.215441   6.537924   4.396611   4.660655
    49  H    4.701792   5.351471   5.703633   3.763105   4.413863
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.183707   0.000000
    43  H    2.531237   1.095700   0.000000
    44  H    3.086608   1.098926   1.766783   0.000000
    45  C    2.795244   1.514497   2.156205   2.127197   0.000000
    46  O    3.403851   2.461735   3.345959   2.751808   1.297718
    47  N    3.488840   2.467865   2.560910   3.173846   1.341744
    48  H    4.255351   3.403901   3.576698   4.038037   2.053879
    49  H    3.613885   2.655200   2.308490   3.419547   2.062100
                   46         47         48         49
    46  O    0.000000
    47  N    2.269382   0.000000
    48  H    2.492566   1.016499   0.000000
    49  H    3.198541   1.014341   1.740398   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.199055    1.264550    1.653019
      2          6           0        4.709856    1.976737    0.361485
      3          6           0        3.512552    1.304686   -0.247635
      4          6           0        2.160258    1.602718   -0.192073
      5          7           0        3.586278    0.110844   -0.982685
      6          6           0        2.331151   -0.292043   -1.333740
      7          7           0        1.436006    0.598605   -0.864471
      8          6           0        0.748750   -5.619770    0.557775
      9          6           0        0.121588   -4.497286    1.428504
     10          6           0       -0.371985   -3.321306    0.631447
     11          6           0        0.078122   -2.013755    0.541839
     12          7           0       -1.468707   -3.383639   -0.244625
     13          6           0       -1.663245   -2.164716   -0.824151
     14          7           0       -0.730268   -1.304838   -0.365294
     15          1           0        4.415264    1.253259    2.419369
     16          1           0        6.065346    1.794301    2.062621
     17          1           0        5.505783    0.229318    1.456651
     18          1           0        4.446187    3.014059    0.594768
     19          1           0        5.528202    2.020656   -0.369919
     20          1           0        1.682345    2.441009    0.288996
     21          1           0        4.445810   -0.370435   -1.227513
     22          1           0        2.110463   -1.177476   -1.907407
     23          1           0        0.023066   -6.053243   -0.142547
     24          1           0        1.601446   -5.245597   -0.020842
     25          1           0        1.105964   -6.430172    1.201684
     26          1           0        0.866036   -4.133977    2.145739
     27          1           0       -0.703423   -4.912870    2.023751
     28          1           0        0.893073   -1.550494    1.071871
     29          1           0       -2.024564   -4.213290   -0.425311
     30          1           0       -2.439550   -1.938844   -1.537064
     31          8           0       -0.513127    2.228672   -2.089390
     32          1           0       -1.364850    2.621711   -2.362234
     33          1           0        0.259049    2.629138   -2.531829
     34         29           0       -0.533629    0.561325   -0.982309
     35          6           0       -1.462444    2.850176    3.073102
     36          1           0       -2.316260    3.018015    3.740789
     37          1           0       -0.909702    1.979159    3.448686
     38          1           0       -0.809769    3.726982    3.151533
     39          6           0       -1.924669    2.644607    1.616985
     40          1           0       -1.048876    2.507504    0.963455
     41          1           0       -2.444338    3.545342    1.263287
     42          6           0       -2.872903    1.415319    1.482172
     43          1           0       -3.740861    1.554351    2.136296
     44          1           0       -2.349328    0.511532    1.823750
     45          6           0       -3.320947    1.182424    0.054335
     46          8           0       -2.478416    0.913809   -0.895433
     47          7           0       -4.623492    1.281093   -0.252124
     48          1           0       -4.940620    1.143425   -1.208026
     49          1           0       -5.317868    1.509858    0.451009
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2175667      0.1890264      0.1286616
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2164.0034033703 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12874 LenP2D=   50581.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.000654    0.002003   -0.005975 Ang=  -0.73 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59130517     A.U. after   17 cycles
            NFock= 17  Conv=0.30D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12874 LenP2D=   50581.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000175811    0.000168874    0.000004733
      3        6          -0.000150903    0.000014421   -0.000878469
      4        6           0.000183243    0.000066108    0.000648534
      5        7           0.000058486   -0.000060127    0.000826954
      6        6          -0.000340029   -0.000097309   -0.001423847
      7        7          -0.000376871    0.000019963   -0.000322646
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000082692   -0.000059332    0.000041630
     10        6           0.000001675   -0.000228238    0.000122292
     11        6          -0.000386790   -0.000405852    0.000391606
     12        7           0.000045776    0.000451733   -0.000048616
     13        6          -0.000207818    0.000188288    0.000108896
     14        7           0.000126605   -0.000069439   -0.000533022
     15        1          -0.000006195    0.000057525   -0.000011253
     16        1          -0.000020350   -0.000020323   -0.000010911
     17        1          -0.000072454    0.000002757    0.000071016
     18        1           0.000033311    0.000032954    0.000028179
     19        1           0.000021925    0.000007142    0.000020118
     20        1           0.000005989    0.000030968   -0.000004305
     21        1           0.000041548   -0.000044963    0.000208761
     22        1           0.000080692   -0.000050758    0.000154227
     23        1          -0.000047659    0.000017741    0.000035906
     24        1           0.000053573   -0.000017515    0.000043210
     25        1          -0.000035906   -0.000035837   -0.000024265
     26        1           0.000077786   -0.000074655   -0.000041151
     27        1           0.000042090    0.000031178   -0.000044982
     28        1          -0.000041004    0.000268337   -0.000196226
     29        1           0.000035376   -0.000064117   -0.000007615
     30        1           0.000004612   -0.000081870    0.000071467
     31        8          -0.000077653   -0.000187112   -0.000730291
     32        1          -0.000243157    0.000104227    0.000179429
     33        1          -0.000001712    0.000088191    0.000169975
     34       29           0.001511311    0.000065082    0.002243731
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000019305    0.000025030   -0.000138320
     37        1           0.000006722    0.000123665    0.000022321
     38        1           0.000123411    0.000052592    0.000026530
     39        6           0.000327934   -0.000321351   -0.000394433
     40        1          -0.000145172    0.000097820    0.000104246
     41        1          -0.000110848    0.000048251    0.000029134
     42        6           0.000128825   -0.000331044    0.000400553
     43        1           0.000185427    0.000103215    0.000006266
     44        1          -0.000213597   -0.000088882    0.000085850
     45        6          -0.000566627    0.001244094    0.000099089
     46        8           0.000074044   -0.000401307   -0.001309473
     47        7          -0.000026881   -0.000686245    0.000154714
     48        1          -0.000010116    0.000034562   -0.000098194
     49        1           0.000162947   -0.000030150   -0.000076315
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002243731 RMS     0.000359696

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000649325 RMS     0.000139708
 Search for a local minimum.
 Step number  16 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16
 DE= -9.85D-05 DEPred=-1.33D-04 R= 7.39D-01
 TightC=F SS=  1.41D+00  RLast= 2.50D-01 DXNew= 5.0454D+00 7.4924D-01
 Trust test= 7.39D-01 RLast= 2.50D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00184   0.00210   0.00230   0.00232   0.00241
     Eigenvalues ---    0.00272   0.00522   0.00646   0.00684   0.00840
     Eigenvalues ---    0.01210   0.01410   0.01545   0.01711   0.01848
     Eigenvalues ---    0.01884   0.01928   0.01958   0.02082   0.02172
     Eigenvalues ---    0.02254   0.02268   0.02302   0.02385   0.02433
     Eigenvalues ---    0.02660   0.02984   0.03330   0.03578   0.03781
     Eigenvalues ---    0.03941   0.04067   0.04491   0.04754   0.04875
     Eigenvalues ---    0.05137   0.05312   0.05319   0.05343   0.05347
     Eigenvalues ---    0.05421   0.05435   0.05467   0.05559   0.05572
     Eigenvalues ---    0.06680   0.08131   0.08305   0.09303   0.09426
     Eigenvalues ---    0.09600   0.11965   0.12227   0.12466   0.12901
     Eigenvalues ---    0.12946   0.12964   0.13637   0.14192   0.15606
     Eigenvalues ---    0.15938   0.15978   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16008   0.16017   0.16028   0.16037
     Eigenvalues ---    0.16059   0.16114   0.16198   0.16349   0.18035
     Eigenvalues ---    0.21507   0.21961   0.22009   0.22695   0.22871
     Eigenvalues ---    0.22961   0.23519   0.23884   0.24060   0.24886
     Eigenvalues ---    0.24988   0.25355   0.26961   0.27377   0.27849
     Eigenvalues ---    0.28368   0.30230   0.31781   0.32191   0.32721
     Eigenvalues ---    0.33510   0.33575   0.33837   0.33852   0.33887
     Eigenvalues ---    0.33947   0.33954   0.33974   0.33984   0.34054
     Eigenvalues ---    0.34109   0.34164   0.34175   0.34191   0.34209
     Eigenvalues ---    0.34237   0.36173   0.36259   0.36354   0.36406
     Eigenvalues ---    0.39584   0.40111   0.42690   0.42915   0.44940
     Eigenvalues ---    0.45079   0.45142   0.45159   0.45312   0.45522
     Eigenvalues ---    0.50150   0.50831   0.51468   0.51583   0.53285
     Eigenvalues ---    0.53678   0.56665   0.693811000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.55421422D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90123    0.27256   -0.26437    0.08318    0.00740
 Iteration  1 RMS(Cart)=  0.00861203 RMS(Int)=  0.00004650
 Iteration  2 RMS(Cart)=  0.00005520 RMS(Int)=  0.00003998
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00003998
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00011   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00006   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00006   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00002   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172  -0.00008   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00011   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00027   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00001   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00016   0.00000   0.00000   0.00000   4.72043
    R1        2.93643  -0.00002  -0.00013   0.00032   0.00019   2.93662
    R2        2.07160  -0.00005   0.00011  -0.00002   0.00007   2.07167
    R3        2.06912   0.00001  -0.00011  -0.00004  -0.00012   2.06899
    R4        2.07384  -0.00004  -0.00010   0.00014   0.00002   2.07386
    R5        2.83850   0.00019   0.00001   0.00074   0.00072   2.83922
    R6        2.07007  -0.00005  -0.00003   0.00005   0.00002   2.07009
    R7        2.07575  -0.00001  -0.00007   0.00011   0.00004   2.07579
    R8        2.61890   0.00012   0.00006   0.00038   0.00043   2.61933
    R9        2.65303  -0.00016  -0.00002  -0.00024  -0.00027   2.65275
   R10        2.66237   0.00014   0.00000   0.00044   0.00044   2.66281
   R11        2.03754  -0.00003  -0.00005   0.00004  -0.00001   2.03753
   R12        2.57787   0.00007  -0.00002   0.00023   0.00020   2.57806
   R13        1.91820  -0.00005  -0.00003  -0.00001  -0.00004   1.91816
   R14        2.54570  -0.00011  -0.00001  -0.00022  -0.00023   2.54548
   R15        2.03687   0.00002   0.00001   0.00010   0.00012   2.03698
   R16        3.72939   0.00028  -0.00024   0.00323   0.00297   3.73236
   R17        2.93454   0.00002  -0.00027   0.00045   0.00021   2.93474
   R18        2.07437  -0.00006  -0.00010   0.00023   0.00014   2.07451
   R19        2.07172  -0.00006  -0.00013   0.00036   0.00020   2.07193
   R20        2.06921  -0.00005  -0.00001  -0.00007  -0.00008   2.06912
   R21        2.84204  -0.00004   0.00008  -0.00005   0.00004   2.84208
   R22        2.07063  -0.00011  -0.00013   0.00024   0.00011   2.07073
   R23        2.07670  -0.00002  -0.00011   0.00033   0.00021   2.07691
   R24        2.61869   0.00023  -0.00021   0.00073   0.00049   2.61919
   R25        2.65518  -0.00019   0.00001  -0.00028  -0.00026   2.65492
   R26        2.65837   0.00012   0.00005   0.00008   0.00012   2.65849
   R27        2.03503   0.00007  -0.00010   0.00038   0.00028   2.03531
   R28        2.57687  -0.00001   0.00005  -0.00011  -0.00004   2.57684
   R29        1.91781   0.00004  -0.00006   0.00019   0.00013   1.91794
   R30        2.54965  -0.00023  -0.00012   0.00006  -0.00006   2.54959
   R31        2.03697   0.00000  -0.00008   0.00015   0.00008   2.03705
   R32        3.73284  -0.00031   0.00058  -0.00367  -0.00311   3.72973
   R33        1.84609  -0.00019  -0.00005   0.00015   0.00009   1.84619
   R34        1.84418  -0.00003  -0.00023   0.00033   0.00011   1.84429
   R35        3.78233   0.00048   0.00110   0.00170   0.00280   3.78513
   R36        3.73860   0.00007  -0.00057   0.00403   0.00348   3.74207
   R37        2.07266  -0.00009  -0.00015   0.00005  -0.00010   2.07256
   R38        2.07462   0.00010  -0.00010   0.00029   0.00021   2.07483
   R39        2.07089  -0.00011   0.00006  -0.00013  -0.00009   2.07080
   R40        2.91299   0.00014   0.00006   0.00007   0.00015   2.91314
   R41        2.08120   0.00005   0.00001   0.00031   0.00032   2.08152
   R42        2.07567   0.00000  -0.00015   0.00035   0.00020   2.07588
   R43        2.94487   0.00007   0.00015  -0.00055  -0.00039   2.94448
   R44        2.07057  -0.00007  -0.00006   0.00015   0.00009   2.07066
   R45        2.07667  -0.00011  -0.00018   0.00002  -0.00016   2.07651
   R46        2.86198   0.00022   0.00008   0.00093   0.00102   2.86300
   R47        2.45233   0.00007  -0.00012  -0.00061  -0.00075   2.45158
   R48        2.53553   0.00065  -0.00016   0.00131   0.00115   2.53668
   R49        1.92090   0.00008  -0.00005   0.00015   0.00010   1.92100
   R50        1.91683  -0.00003  -0.00003  -0.00001  -0.00004   1.91679
    A1        1.93978   0.00003  -0.00016   0.00017   0.00002   1.93980
    A2        1.91587  -0.00007   0.00018  -0.00027  -0.00011   1.91576
    A3        1.95155   0.00013  -0.00020   0.00048   0.00028   1.95183
    A4        1.88509  -0.00001   0.00005  -0.00016  -0.00011   1.88498
    A5        1.89147  -0.00006   0.00001  -0.00015  -0.00012   1.89135
    A6        1.87780  -0.00003   0.00014  -0.00010   0.00003   1.87783
    A7        1.96377   0.00009  -0.00014   0.00078   0.00057   1.96434
    A8        1.91005  -0.00006  -0.00006  -0.00041  -0.00044   1.90961
    A9        1.91475  -0.00002  -0.00011  -0.00016  -0.00025   1.91450
   A10        1.89460  -0.00002   0.00008  -0.00004   0.00006   1.89466
   A11        1.91954  -0.00001   0.00018  -0.00025  -0.00005   1.91949
   A12        1.85799   0.00003   0.00007   0.00003   0.00009   1.85808
   A13        2.29872   0.00012  -0.00009   0.00064   0.00056   2.29928
   A14        2.15427  -0.00006  -0.00003  -0.00031  -0.00036   2.15391
   A15        1.82875  -0.00007  -0.00001  -0.00040  -0.00040   1.82836
   A16        1.90627   0.00002  -0.00001   0.00036   0.00034   1.90661
   A17        2.23647  -0.00003   0.00008  -0.00024  -0.00016   2.23632
   A18        2.14028   0.00001  -0.00005  -0.00007  -0.00011   2.14017
   A19        1.91512   0.00009   0.00002   0.00031   0.00033   1.91546
   A20        2.18210  -0.00006  -0.00001  -0.00038  -0.00038   2.18172
   A21        2.18585  -0.00003  -0.00005   0.00006   0.00002   2.18586
   A22        1.90337   0.00002   0.00000   0.00017   0.00017   1.90354
   A23        2.17482   0.00005  -0.00003   0.00010   0.00007   2.17489
   A24        2.20491  -0.00007   0.00004  -0.00022  -0.00018   2.20473
   A25        1.87116  -0.00006   0.00001  -0.00037  -0.00036   1.87080
   A26        2.15918   0.00036  -0.00009   0.00138   0.00131   2.16049
   A27        2.25221  -0.00030   0.00011  -0.00088  -0.00081   2.25140
   A28        1.95646   0.00000  -0.00009   0.00014   0.00003   1.95649
   A29        1.94266   0.00005  -0.00008   0.00027   0.00019   1.94285
   A30        1.91452  -0.00005   0.00019  -0.00053  -0.00035   1.91417
   A31        1.88835  -0.00001  -0.00017   0.00014  -0.00002   1.88833
   A32        1.87400   0.00002   0.00004   0.00016   0.00020   1.87420
   A33        1.88518  -0.00001   0.00012  -0.00019  -0.00005   1.88513
   A34        1.98295  -0.00004   0.00022  -0.00036  -0.00014   1.98281
   A35        1.90955   0.00000  -0.00002   0.00006   0.00003   1.90957
   A36        1.91087   0.00000  -0.00018   0.00003  -0.00013   1.91074
   A37        1.88664   0.00001  -0.00012   0.00005  -0.00006   1.88658
   A38        1.91387   0.00002   0.00011   0.00010   0.00021   1.91408
   A39        1.85552   0.00000  -0.00004   0.00016   0.00012   1.85564
   A40        2.29893   0.00027  -0.00007   0.00035   0.00024   2.29917
   A41        2.15547  -0.00030   0.00026  -0.00071  -0.00041   2.15506
   A42        1.82872   0.00003  -0.00020   0.00034   0.00013   1.82885
   A43        1.90768  -0.00015   0.00024  -0.00048  -0.00024   1.90744
   A44        2.23939   0.00011  -0.00008   0.00032   0.00021   2.23960
   A45        2.13586   0.00004  -0.00016   0.00033   0.00014   2.13600
   A46        1.91419   0.00001   0.00011  -0.00019  -0.00009   1.91410
   A47        2.18316   0.00004  -0.00012   0.00051   0.00039   2.18355
   A48        2.18578  -0.00005   0.00002  -0.00030  -0.00028   2.18550
   A49        1.90340   0.00008  -0.00003   0.00024   0.00019   1.90359
   A50        2.17868  -0.00006   0.00010  -0.00052  -0.00041   2.17827
   A51        2.20110  -0.00002  -0.00008   0.00028   0.00021   2.20131
   A52        1.87078   0.00003  -0.00013   0.00010  -0.00003   1.87075
   A53        2.23993  -0.00022  -0.00034   0.00063   0.00018   2.24011
   A54        2.17087   0.00019   0.00045  -0.00062  -0.00008   2.17078
   A55        1.98027   0.00006  -0.00017   0.00047   0.00023   1.98051
   A56        2.07226   0.00021  -0.00076   0.00318   0.00237   2.07462
   A57        2.21519  -0.00025   0.00042  -0.00261  -0.00225   2.21294
   A58        1.66950   0.00013  -0.00069   0.00158   0.00084   1.67034
   A59        1.57786  -0.00020  -0.00030  -0.00426  -0.00428   1.57359
   A60        2.91798  -0.00020   0.00492  -0.00392   0.00087   2.91885
   A61        2.86064   0.00014   0.00206   0.00289   0.00494   2.86558
   A62        1.62757   0.00004  -0.00202   0.00264   0.00057   1.62814
   A63        1.45649   0.00003   0.00117   0.00013   0.00139   1.45787
   A64        1.88082   0.00009  -0.00004   0.00050   0.00046   1.88128
   A65        1.87300   0.00006   0.00001   0.00021   0.00023   1.87324
   A66        1.94123  -0.00013   0.00010  -0.00069  -0.00059   1.94064
   A67        1.88646  -0.00004  -0.00001  -0.00048  -0.00049   1.88597
   A68        1.94801   0.00000  -0.00005   0.00024   0.00017   1.94818
   A69        1.93146   0.00003   0.00000   0.00022   0.00022   1.93168
   A70        1.91632  -0.00017   0.00019  -0.00223  -0.00204   1.91428
   A71        1.91419  -0.00003  -0.00016   0.00014  -0.00004   1.91415
   A72        1.94913   0.00003   0.00011  -0.00002   0.00012   1.94925
   A73        1.86213   0.00001  -0.00019  -0.00015  -0.00034   1.86180
   A74        1.91170   0.00008   0.00021   0.00051   0.00072   1.91242
   A75        1.90831   0.00008  -0.00019   0.00176   0.00157   1.90988
   A76        1.90739   0.00023  -0.00050   0.00109   0.00060   1.90799
   A77        1.90918  -0.00006   0.00047  -0.00020   0.00028   1.90946
   A78        1.96370  -0.00032  -0.00008   0.00033   0.00023   1.96393
   A79        1.87152  -0.00010   0.00012  -0.00097  -0.00085   1.87066
   A80        1.92623   0.00001  -0.00022  -0.00061  -0.00081   1.92542
   A81        1.88338   0.00025   0.00023   0.00027   0.00050   1.88389
   A82        2.12911   0.00060   0.00084   0.00259   0.00345   2.13256
   A83        2.08429  -0.00039   0.00011  -0.00285  -0.00276   2.08153
   A84        2.06955  -0.00021  -0.00092   0.00021  -0.00072   2.06883
   A85        2.10330  -0.00017   0.00018  -0.00055  -0.00037   2.10293
   A86        2.12095   0.00023  -0.00012   0.00077   0.00065   2.12160
   A87        2.05878  -0.00006  -0.00008  -0.00014  -0.00022   2.05856
   A88        2.75474  -0.00048   0.00067  -0.00192  -0.00108   2.75366
   A89        2.40062  -0.00051  -0.00690  -0.00601  -0.01292   2.38770
    D1       -1.04941   0.00000  -0.00047   0.00270   0.00221  -1.04720
    D2        1.05836  -0.00001  -0.00051   0.00289   0.00235   1.06071
    D3        3.09086  -0.00002  -0.00052   0.00260   0.00206   3.09292
    D4       -3.13370   0.00003  -0.00056   0.00297   0.00241  -3.13129
    D5       -1.02593   0.00002  -0.00059   0.00315   0.00255  -1.02338
    D6        1.00657   0.00001  -0.00060   0.00286   0.00226   1.00883
    D7        1.06684   0.00004  -0.00073   0.00297   0.00226   1.06910
    D8       -3.10857   0.00003  -0.00076   0.00315   0.00240  -3.10617
    D9       -1.07607   0.00001  -0.00077   0.00286   0.00211  -1.07396
   D10        1.74225  -0.00012  -0.00243  -0.00396  -0.00640   1.73584
   D11       -1.33237   0.00005   0.00031  -0.00242  -0.00210  -1.33447
   D12       -0.37437  -0.00009  -0.00232  -0.00393  -0.00625  -0.38062
   D13        2.83420   0.00009   0.00042  -0.00238  -0.00195   2.83225
   D14       -2.40072  -0.00010  -0.00254  -0.00380  -0.00636  -2.40708
   D15        0.80785   0.00008   0.00020  -0.00226  -0.00206   0.80579
   D16       -3.07028  -0.00009  -0.00044  -0.00304  -0.00345  -3.07372
   D17        0.05200   0.00002   0.00144  -0.00015   0.00129   0.05329
   D18        0.01352  -0.00024  -0.00280  -0.00438  -0.00716   0.00636
   D19        3.13580  -0.00013  -0.00093  -0.00149  -0.00243   3.13337
   D20        3.07686   0.00027   0.00136   0.00355   0.00488   3.08175
   D21       -0.08031   0.00006  -0.00061   0.00335   0.00273  -0.07757
   D22       -0.01303   0.00039   0.00347   0.00471   0.00817  -0.00487
   D23        3.11298   0.00019   0.00151   0.00451   0.00602   3.11900
   D24       -0.00938   0.00001   0.00117   0.00255   0.00371  -0.00566
   D25        3.09705   0.00006   0.00164   0.00618   0.00779   3.10484
   D26       -3.13293  -0.00009  -0.00058  -0.00014  -0.00071  -3.13364
   D27       -0.02651  -0.00004  -0.00011   0.00349   0.00337  -0.02314
   D28        0.00766  -0.00041  -0.00288  -0.00329  -0.00616   0.00150
   D29        3.13553  -0.00009  -0.00133   0.00050  -0.00081   3.13471
   D30       -3.11832  -0.00020  -0.00091  -0.00308  -0.00400  -3.12232
   D31        0.00955   0.00012   0.00064   0.00071   0.00135   0.01090
   D32        0.00099   0.00024   0.00104   0.00046   0.00151   0.00251
   D33       -3.10293   0.00016   0.00056  -0.00349  -0.00290  -3.10584
   D34       -3.12658  -0.00008  -0.00053  -0.00341  -0.00395  -3.13053
   D35        0.05268  -0.00016  -0.00102  -0.00736  -0.00837   0.04431
   D36       -2.25113   0.00008   0.00538   0.00250   0.00792  -2.24321
   D37        1.15114  -0.00004   0.00359   0.00049   0.00399   1.15513
   D38        0.08476   0.00029   0.00875   0.01174   0.02061   0.10537
   D39        0.84721   0.00016   0.00594   0.00699   0.01295   0.86016
   D40       -2.03371   0.00004   0.00415   0.00498   0.00903  -2.02468
   D41       -3.10009   0.00037   0.00932   0.01623   0.02564  -3.07445
   D42       -1.08420  -0.00001   0.00060  -0.00079  -0.00020  -1.08440
   D43        3.08897   0.00000   0.00062  -0.00066  -0.00004   3.08892
   D44        1.06194  -0.00001   0.00077  -0.00090  -0.00013   1.06181
   D45        1.03352   0.00000   0.00027  -0.00032  -0.00007   1.03345
   D46       -1.07650   0.00001   0.00028  -0.00019   0.00009  -1.07641
   D47       -3.10352   0.00001   0.00043  -0.00043   0.00000  -3.10352
   D48        3.11887   0.00000   0.00049  -0.00073  -0.00024   3.11863
   D49        1.00885   0.00001   0.00050  -0.00060  -0.00008   1.00876
   D50       -1.01818   0.00000   0.00066  -0.00084  -0.00017  -1.01835
   D51       -1.94191   0.00009  -0.00344   0.00870   0.00529  -1.93662
   D52        1.18497   0.00002  -0.00395   0.00572   0.00179   1.18676
   D53        0.18092   0.00008  -0.00340   0.00858   0.00519   0.18610
   D54       -2.97538   0.00001  -0.00391   0.00559   0.00169  -2.97369
   D55        2.19678   0.00010  -0.00345   0.00885   0.00541   2.20219
   D56       -0.95952   0.00003  -0.00396   0.00586   0.00191  -0.95761
   D57        3.13065  -0.00005   0.00119  -0.00522  -0.00405   3.12660
   D58       -0.03489   0.00012  -0.00008   0.00240   0.00232  -0.03256
   D59        0.00174   0.00002   0.00162  -0.00264  -0.00102   0.00072
   D60        3.11939   0.00018   0.00036   0.00498   0.00535   3.12473
   D61       -3.13420  -0.00003  -0.00179   0.00261   0.00083  -3.13337
   D62       -0.00328   0.00006  -0.00099   0.00431   0.00332   0.00004
   D63       -0.00396  -0.00008  -0.00218   0.00031  -0.00187  -0.00583
   D64        3.12696   0.00001  -0.00138   0.00200   0.00062   3.12758
   D65        0.00107   0.00005  -0.00051   0.00405   0.00355   0.00462
   D66       -3.08098   0.00003   0.00022   0.00201   0.00225  -3.07873
   D67       -3.11827  -0.00010   0.00066  -0.00303  -0.00237  -3.12064
   D68        0.08286  -0.00013   0.00139  -0.00507  -0.00367   0.07919
   D69        0.00480   0.00012   0.00195   0.00223   0.00418   0.00898
   D70       -3.14133   0.00008   0.00070   0.00116   0.00186  -3.13948
   D71       -3.12610   0.00003   0.00115   0.00053   0.00169  -3.12441
   D72        0.01095  -0.00002  -0.00009  -0.00055  -0.00064   0.01031
   D73       -0.00358  -0.00011  -0.00088  -0.00381  -0.00469  -0.00827
   D74        3.08143  -0.00010  -0.00161  -0.00181  -0.00344   3.07799
   D75       -3.14055  -0.00006   0.00038  -0.00271  -0.00233   3.14030
   D76       -0.05554  -0.00005  -0.00035  -0.00072  -0.00108  -0.05662
   D77        0.55438   0.00009  -0.00944   0.00681  -0.00274   0.55164
   D78        2.50286   0.00003  -0.00947   0.00043  -0.00902   2.49384
   D79       -2.42630   0.00021  -0.01363   0.00819  -0.00534  -2.43165
   D80       -2.51827   0.00007  -0.00856   0.00441  -0.00426  -2.52253
   D81       -0.56980   0.00001  -0.00860  -0.00196  -0.01054  -0.58033
   D82        0.78423   0.00018  -0.01275   0.00579  -0.00686   0.77737
   D83       -3.09291   0.00017  -0.00177  -0.00320  -0.00489  -3.09780
   D84        1.22977   0.00019  -0.00165   0.00250   0.00091   1.23068
   D85       -0.14800   0.00003   0.00328  -0.00540  -0.00225  -0.15024
   D86        0.24987  -0.00001   0.00272  -0.01002  -0.00722   0.24265
   D87       -1.71063   0.00002   0.00284  -0.00432  -0.00142  -1.71206
   D88       -3.08840  -0.00015   0.00777  -0.01221  -0.00458  -3.09298
   D89       -0.32968  -0.00012   0.00113  -0.00827  -0.00693  -0.33661
   D90        2.84608  -0.00006  -0.00230  -0.01356  -0.01576   2.83032
   D91        1.45074  -0.00004  -0.00171  -0.00022  -0.00190   1.44884
   D92       -1.65669   0.00001  -0.00514  -0.00551  -0.01073  -1.66742
   D93       -1.97090   0.00010   0.00030   0.00290   0.00322  -1.96768
   D94        1.20486   0.00015  -0.00313  -0.00239  -0.00561   1.19924
   D95        3.11313  -0.00005  -0.00027  -0.00367  -0.00394   3.10920
   D96        1.07231   0.00005  -0.00006  -0.00227  -0.00232   1.06999
   D97       -1.04599  -0.00005   0.00021  -0.00458  -0.00435  -1.05035
   D98       -1.06883  -0.00003  -0.00029  -0.00334  -0.00365  -1.07247
   D99       -3.10966   0.00008  -0.00008  -0.00194  -0.00203  -3.11168
   D100       1.05523  -0.00002   0.00019  -0.00425  -0.00406   1.05116
   D101       1.03287  -0.00006  -0.00034  -0.00364  -0.00399   1.02887
   D102      -1.00796   0.00005  -0.00013  -0.00224  -0.00237  -1.01033
   D103      -3.12626  -0.00005   0.00014  -0.00454  -0.00441  -3.13067
   D104       1.01162   0.00007   0.00018  -0.00135  -0.00117   1.01045
   D105      -1.03248   0.00010   0.00005  -0.00069  -0.00065  -1.03312
   D106      -3.12543   0.00003  -0.00049  -0.00111  -0.00162  -3.12705
   D107       3.13834  -0.00006   0.00065  -0.00383  -0.00318   3.13516
   D108       1.09425  -0.00004   0.00051  -0.00317  -0.00266   1.09159
   D109      -0.99871  -0.00011  -0.00003  -0.00359  -0.00363  -1.00234
   D110      -1.11009   0.00004   0.00043  -0.00271  -0.00227  -1.11236
   D111       3.12900   0.00007   0.00030  -0.00205  -0.00175   3.12725
   D112       1.03604   0.00000  -0.00024  -0.00247  -0.00272   1.03332
   D113       1.07711  -0.00005   0.00463   0.00559   0.01027   1.08738
   D114      -2.04074   0.00001   0.00384   0.00822   0.01203  -2.02871
   D115      -3.07054   0.00004   0.00380   0.00679   0.01062  -3.05992
   D116       0.09479   0.00010   0.00300   0.00942   0.01238   0.10718
   D117      -1.03072   0.00006   0.00395   0.00545   0.00944  -1.02128
   D118       2.13461   0.00012   0.00315   0.00807   0.01120   2.14581
   D119       3.12366  -0.00006  -0.00105   0.00118   0.00016   3.12382
   D120       0.00149  -0.00010  -0.00010  -0.00412  -0.00419  -0.00270
   D121       0.00500  -0.00001  -0.00186   0.00368   0.00180   0.00680
   D122      -3.11717  -0.00006  -0.00091  -0.00162  -0.00255  -3.11973
         Item               Value     Threshold  Converged?
 Maximum Force            0.000649     0.000450     NO 
 RMS     Force            0.000140     0.000300     YES
 Maximum Displacement     0.047640     0.001800     NO 
 RMS     Displacement     0.008608     0.001200     NO 
 Predicted change in Energy=-3.348261D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.156625    2.770016    0.372656
      3          6           0       -2.905342    2.060974   -0.061983
      4          6           0       -2.584295    0.714331   -0.130724
      5          7           0       -1.727109    2.728770   -0.431316
      6          6           0       -0.746989    1.819056   -0.701446
      7          7           0       -1.238433    0.577372   -0.524996
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.207598    1.127435    3.062419
     10          6           0        2.592370    0.322122    1.951172
     11          6           0        1.282955    0.205425    1.512025
     12          7           0        3.334205   -0.504003    1.090357
     13          6           0        2.499882   -1.090772    0.185358
     14          7           0        1.237846   -0.671485    0.412882
     15          1           0       -3.891724    2.492277    2.540225
     16          1           0       -4.998583    3.805127    2.100079
     17          1           0       -3.252554    4.040118    1.940197
     18          1           0       -4.997300    2.071836    0.296452
     19          1           0       -4.376632    3.598273   -0.314518
     20          1           0       -3.215927   -0.132518    0.084757
     21          1           0       -1.626704    3.736343   -0.502251
     22          1           0        0.253464    2.071379   -1.013455
     23          1           0        4.971583    1.921288    1.986389
     24          1           0        3.550669    2.987635    1.933752
     25          1           0        4.505821    2.842702    3.420373
     26          1           0        2.396705    1.536268    3.675652
     27          1           0        3.789097    0.466327    3.720231
     28          1           0        0.399337    0.670803    1.915326
     29          1           0        4.339515   -0.637112    1.131804
     30          1           0        2.813070   -1.773547   -0.587772
     31          8           0       -1.514890   -1.648009   -2.229787
     32          1           0       -1.421072   -2.529676   -2.640046
     33          1           0       -2.097733   -1.046262   -2.730472
     34         29           0       -0.316732   -1.160622   -0.700439
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.813630   -4.491636    3.059785
     37          1           0       -2.451832   -2.756950    3.124007
     38          1           0       -3.941226   -3.333256    2.348238
     39          6           0       -2.148788   -3.661110    1.144113
     40          1           0       -2.257022   -2.716910    0.587285
     41          1           0       -2.619156   -4.443239    0.532765
     42          6           0       -0.636505   -3.987473    1.329368
     43          1           0       -0.533634   -4.923740    1.889263
     44          1           0       -0.163238   -3.197267    1.928569
     45          6           0        0.103256   -4.079260    0.010405
     46          8           0        0.207298   -3.067883   -0.795409
     47          7           0        0.647216   -5.250257   -0.356722
     48          1           0        1.134314   -5.336818   -1.244763
     49          1           0        0.576820   -6.075212    0.229229
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553994   0.000000
     3  C    2.542218   1.502452   0.000000
     4  C    3.569944   2.636561   1.386090   0.000000
     5  N    3.299976   2.559419   1.403777   2.209771   0.000000
     6  C    4.427399   3.699140   2.264050   2.218520   1.364252
     7  N    4.578469   3.758898   2.279044   1.409096   2.208188
     8  C    8.270346   8.567489   7.495696   7.387179   6.577012
     9  C    7.689373   8.010285   6.928305   6.626676   6.254741
    10  C    7.294560   7.350703   6.107474   5.593387   5.488725
    11  C    6.188141   6.120810   4.843799   4.232402   4.382274
    12  N    8.353299   8.206512   6.843898   6.164740   6.195419
    13  C    8.068634   7.697392   6.261879   5.404365   5.730326
    14  N    6.776767   6.398895   4.985763   4.101798   4.589701
    15  H    1.096282   2.201287   2.816107   3.464742   3.683958
    16  H    1.094863   2.182736   3.478252   4.512016   4.274231
    17  H    1.097441   2.210812   2.836598   3.974436   3.109773
    18  H    2.178641   1.095444   2.122472   2.801410   3.413995
    19  H    2.184485   1.098463   2.142838   3.400496   2.790995
    20  H    3.948254   3.064718   2.220226   1.078214   3.266479
    21  H    3.397472   2.846006   2.153047   3.191797   1.015045
    22  H    5.312612   4.675284   3.299008   3.267057   2.166498
    23  H    9.140798   9.308525   8.140103   7.939156   7.167272
    24  H    7.620198   7.866814   6.820684   6.860595   5.789257
    25  H    8.727075   9.183236   8.225766   8.210358   7.327885
    26  H    6.947597   7.441643   6.508220   6.322534   5.940967
    27  H    8.561331   8.924558   7.852614   7.450602   7.265157
    28  H    5.183162   5.248172   4.094292   3.618048   3.776735
    29  H    9.307653   9.185272   7.822579   7.166555   7.111711
    30  H    8.883737   8.375144   6.905088   5.960703   6.395980
    31  O    6.892729   5.768051   4.515449   3.336216   4.736636
    32  H    7.810882   6.681793   5.470241   4.263023   5.711690
    33  H    6.602403   5.332206   4.174684   3.177282   4.435578
    34  Cu   6.354886   5.598770   4.181771   2.996976   4.145957
    35  C    6.993311   6.791084   6.169166   5.019667   7.025104
    36  H    7.994187   7.858491   7.258826   6.110159   8.093367
    37  H    6.407332   6.404967   5.793842   4.760317   6.577133
    38  H    6.662461   6.418663   5.998328   4.936545   7.026834
    39  C    7.258960   6.781293   5.896549   4.578139   6.594722
    40  H    6.410367   5.810414   4.865187   3.520803   5.565410
    41  H    7.989748   7.377024   6.537616   5.200189   7.291291
    42  C    8.074817   7.679206   6.608116   5.294593   7.028325
    43  H    8.956044   8.638289   7.630111   6.330356   8.085195
    44  H    7.584591   7.346868   6.255440   5.040119   6.567547
    45  C    8.672927   8.074057   6.838084   5.497396   7.063613
    46  O    8.109007   7.381685   6.044140   4.747625   6.121739
    47  N   10.009378   9.377294   8.133980   6.787492   8.325134
    48  H   10.543713   9.814827   8.511470   7.189265   8.596694
    49  H   10.588371  10.033152   8.854817   7.498007   9.124391
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347008   0.000000
     8  C    5.872485   6.409858   0.000000
     9  C    5.503070   5.739277   1.553000   0.000000
    10  C    4.519791   4.568546   2.558192   1.503963   0.000000
    11  C    3.409388   3.262697   3.666213   2.637817   1.386015
    12  N    5.026262   4.968677   3.250133   2.562547   1.404922
    13  C    4.449235   4.154793   4.434141   3.701186   2.263387
    14  N    3.374031   2.927663   4.651518   3.759798   2.277790
    15  H    4.566291   4.483570   8.006414   7.248162   6.862946
    16  H    5.465260   5.607865   9.247831   8.685479   8.353207
    17  H    4.264885   4.703665   7.595958   7.174724   6.927246
    18  H    4.373196   4.127625   9.389552   8.709927   7.962581
    19  H    4.060743   4.361013   9.058555   8.661945   8.027048
    20  H    3.243826   2.187745   8.105234   7.191358   6.117722
    21  H    2.118860   3.182824   6.665583   6.548569   5.956239
    22  H    1.077925   2.167119   5.265604   5.121591   4.161658
    23  H    6.319570   6.832090   1.097783   2.213523   2.866919
    24  H    5.174912   5.898331   1.096417   2.202710   2.832597
    25  H    6.754943   7.327626   1.094933   2.180746   3.489007
    26  H    5.396458   5.637300   2.177994   1.095786   2.118080
    27  H    6.477436   6.581059   2.181274   1.099055   2.140682
    28  H    3.078968   2.940440   4.100681   3.067681   2.220869
    29  H    5.938526   5.944195   3.263506   2.849936   2.154997
    30  H    5.059025   4.684596   5.301210   4.679235   3.299511
    31  O    3.866010   2.816924   8.373630   7.616589   6.183156
    32  H    4.808745   3.763049   8.993754   8.204703   6.731994
    33  H    3.761848   2.870315   8.814371   8.150404   6.766634
    34  Cu   3.010582   1.975079   6.492321   5.640497   4.206239
    35  C    6.604880   5.373753   9.108031   7.697318   6.725429
    36  H    7.631690   6.405213   9.703643   8.235845   7.322986
    37  H    6.203258   5.089722   8.296976   6.864502   6.024965
    38  H    6.786018   5.554599   9.822818   8.456566   7.497154
    39  C    5.950071   4.645363   8.751612   7.436459   6.244682
    40  H    4.951364   3.623118   8.337096   7.125121   5.883239
    41  H    6.651663   5.313360   9.732753   8.448824   7.202815
    42  C    6.152413   4.963748   7.964861   6.628942   5.420782
    43  H    7.226520   6.048770   8.604085   7.210397   6.106947
    44  H    5.693965   4.628599   6.982633   5.599214   4.469898
    45  C    6.001648   4.875552   7.944499   6.786855   5.416127
    46  O    4.980127   3.930795   7.429713   6.440910   4.972364
    47  N    7.213724   6.127417   8.794299   7.676004   6.337303
    48  H    7.418964   6.412927   9.027089   8.039707   6.660595
    49  H    8.058418   6.936921   9.373920   8.174723   6.924841
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211045   0.000000
    13  C    2.218351   1.363603   0.000000
    14  N    1.406812   2.209467   1.349187   0.000000
    15  H    5.750147   7.955744   7.696510   6.391202   0.000000
    16  H    7.263703   9.435227   9.157672   7.860008   1.772693
    17  H    5.954749   8.047152   7.905442   6.685475   1.778871
    18  H    6.663536   8.756667   8.137701   6.812959   2.536452
    19  H    6.846795   8.846432   8.338073   7.091001   3.099664
    20  H    4.731938   6.637279   5.796452   4.498249   3.657263
    21  H    4.999081   6.717705   6.387688   5.335922   3.991826
    22  H    3.304495   4.533165   4.059895   3.244495   5.476165
    23  H    4.095752   3.060378   4.292495   4.810320   8.898931
    24  H    3.614012   3.598571   4.560092   4.588176   7.483476
    25  H    4.580817   4.242887   5.473694   5.663406   8.450811
    26  H    2.773601   3.424232   4.369683   4.106433   6.461229
    27  H    3.350372   2.839842   4.072094   4.329209   8.030685
    28  H    1.077037   3.267139   3.241639   2.182240   4.703347
    29  H    3.193274   1.014930   2.117974   3.184083   8.917961
    30  H    3.265996   2.167819   1.077961   2.167298   8.540251
    31  O    5.026361   5.987139   4.718245   3.938890   6.748653
    32  H    5.659702   6.374317   5.042542   4.454558   7.626227
    33  H    5.567275   6.663238   5.444458   4.598611   6.596962
    34  Cu   3.052880   4.119155   2.953444   1.973690   6.051954
    35  C    5.692336   7.061288   6.350293   5.439122   6.128778
    36  H    6.421834   7.587868   6.932649   6.165558   7.085710
    37  H    5.032175   6.533738   5.994271   5.031212   5.474348
    38  H    6.365028   7.906885   7.155045   6.136238   5.828906
    39  C    5.182886   6.327197   5.397776   4.576226   6.546077
    40  H    4.682587   6.034224   5.043214   4.053182   5.798436
    41  H    6.147804   7.160377   6.128971   5.396014   7.331488
    42  C    4.614985   5.287554   4.420018   3.917769   7.351857
    43  H    5.454414   5.927268   5.176597   4.837305   8.166874
    44  H    3.720658   4.493148   3.816847   3.261889   6.829835
    45  C    4.690957   4.938400   3.834774   3.614169   8.095985
    46  O    4.146786   4.461742   3.182266   2.874843   7.670973
    47  N    5.801796   5.642772   4.585580   4.680415   9.430860
    48  H    6.191803   5.800724   4.683901   4.952155  10.044000
    49  H    6.449077   6.275595   5.342728   5.447105   9.935314
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769012   0.000000
    18  H    2.501473   3.101640   0.000000
    19  H    2.501977   2.557835   1.757419   0.000000
    20  H    4.769112   4.566715   2.842056   3.927525   0.000000
    21  H    4.259861   2.949783   3.843102   2.759784   4.223541
    22  H    6.346965   4.989203   5.411689   4.925211   4.254398
    23  H   10.147215   8.492820  10.112229   9.772183   8.652724
    24  H    8.589859   6.884156   8.751413   8.262548   7.677302
    25  H    9.643813   7.988560  10.033067   9.665312   8.922088
    26  H    7.894329   6.418348   8.147217   8.127202   6.868844
    27  H    9.539171   8.094772   9.565600   9.631584   7.914900
    28  H    6.244650   4.968823   5.805802   6.029275   4.131155
    29  H   10.386102   8.953741   9.757681   9.798038   7.644320
    30  H    9.968353   8.773888   8.750469   8.979027   6.284432
    31  O    7.785919   7.263816   5.687382   6.275451   3.247669
    32  H    8.683150   8.215543   6.525822   7.189936   4.048756
    33  H    7.435396   7.001430   5.224203   5.709809   3.163985
    34  Cu   7.377078   6.529908   5.774972   6.267280   3.174723
    35  C    7.666919   7.621713   6.400388   7.828241   4.198816
    36  H    8.633153   8.616087   7.448732   8.903681   5.292877
    37  H    7.113032   6.945696   6.147492   7.477778   4.087607
    38  H    7.220533   7.416698   5.877086   7.438141   3.986744
    39  C    8.048595   7.820547   6.457494   7.732369   3.835620
    40  H    7.234754   6.962677   5.525016   6.722167   2.801984
    41  H    8.726608   8.622610   6.939569   8.274813   4.374833
    42  C    8.963612   8.465166   7.536490   8.615942   4.802412
    43  H    9.806800   9.367276   8.449820   9.604686   5.779857
    44  H    8.511374   7.869164   7.334536   8.304426   4.702259
    45  C    9.620762   8.994991   7.995842   8.894914   5.157450
    46  O    9.095236   8.365273   7.395724   8.104401   4.594512
    47  N   10.950383  10.334171   9.268239  10.175328   6.427288
    48  H   11.505457  10.831228   9.739620  10.539057   6.912088
    49  H   11.498100  10.950407   9.871663  10.881574   7.051342
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562902   0.000000
    23  H    7.281836   5.593053   0.000000
    24  H    5.770604   4.516317   1.777319   0.000000
    25  H    7.334401   6.191632   1.766988   1.772953   0.000000
    26  H    6.203469   5.183392   3.103521   2.544075   2.494054
    27  H    7.606133   6.122473   2.553702   3.099250   2.500153
    28  H    4.398529   3.249715   4.740696   3.911387   4.883188
    29  H    7.575818   5.351063   2.770421   3.795285   4.168250
    30  H    7.076567   4.638561   4.993724   5.437922   6.343531
    31  O    5.655805   4.294226   8.519996   8.030202   9.398922
    32  H    6.623855   5.159416   9.059857   8.722302  10.035894
    33  H    5.297183   4.265672   9.001686   8.362522   9.826691
    34  Cu   5.073024   3.296806   6.684570   6.253303   7.500980
    35  C    7.980325   7.331924   9.582934   9.187550   9.811316
    36  H    9.044144   8.310927  10.143338   9.884926  10.368071
    37  H    7.482877   6.910136   8.848004   8.393271   8.936043
    38  H    7.966275   7.622760  10.352745   9.810911  10.518770
    39  C    7.596407   6.579311   9.086928   8.792790   9.579391
    40  H    6.574866   5.638494   8.701901   8.251308   9.201723
    41  H    8.304324   7.285807  10.011970   9.759478  10.591908
    42  C    7.999542   6.556718   8.172868   8.157809   8.801540
    43  H    9.050480   7.614262   8.784717   8.903560   9.383923
    44  H    7.491700   6.048783   7.250471   7.214302   7.778613
    45  C    8.021175   6.237084   7.975694   8.094747   8.883919
    46  O    7.053156   5.144093   7.438322   7.436112   8.437128
    47  N    9.270969   7.361568   8.696055   9.029905   9.728888
    48  H    9.512981   7.463965   8.822985   9.232456  10.001754
    49  H   10.082520   8.247167   9.292232   9.689396  10.254250
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756564   0.000000
    28  H    2.799510   3.845772   0.000000
    29  H    3.869012   2.867140   4.224873   0.000000
    30  H    5.413411   4.952631   4.250465   2.564851   0.000000
    31  O    7.766234   8.246539   5.120850   6.826146   4.630682
    32  H    8.425874   8.750715   5.857334   7.140939   4.765660
    33  H    8.240622   8.863084   5.546811   7.518161   5.407042
    34  Cu   5.812583   6.248769   3.272475   5.031085   3.191243
    35  C    7.422836   7.879695   5.376928   7.902786   6.713553
    36  H    7.991402   8.283332   6.187384   8.351165   7.235499
    37  H    6.499565   7.049410   4.619476   7.388165   6.516409
    38  H    8.102078   8.722218   5.921181   8.793155   7.528172
    39  C    7.354110   7.676626   5.084602   7.158407   5.584117
    40  H    7.020306   7.516907   4.505167   6.938037   5.289284
    41  H    8.413745   8.679256   6.097229   7.954154   6.155644
    42  C    6.724368   6.718520   4.807894   6.002060   4.525093
    43  H    7.315038   7.147815   5.671862   6.534256   5.221097
    44  H    5.657912   5.679166   3.908789   5.240613   4.149382
    45  C    7.087178   6.928967   5.126352   5.572415   3.607939
    46  O    6.781010   6.760985   4.621984   5.167012   2.916928
    47  N    8.085646   7.692353   6.346857   6.093430   4.102661
    48  H    8.546544   8.085513   6.827727   6.165113   3.993340
    49  H    8.551283   8.080690   6.955799   6.674238   4.916568
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976961   0.000000
    33  H    0.975957   1.632962   0.000000
    34  Cu   2.003006   2.618387   2.702976   0.000000
    35  C    5.275815   5.437498   5.850077   4.744231   0.000000
    36  H    6.144307   6.186807   6.775706   5.609763   1.096749
    37  H    5.547136   5.859900   6.109564   4.661899   1.097952
    38  H    5.448438   5.646228   5.867035   5.210731   1.095820
    39  C    3.979648   4.016163   4.674660   3.607109   1.541570
    40  H    3.103096   3.339092   3.718057   2.800890   2.175638
    41  H    4.082206   3.894080   4.739204   4.194940   2.173326
    42  C    4.348820   4.300809   5.221898   3.494775   2.565010
    43  H    5.353490   5.199397   6.230826   4.573254   2.783543
    44  H    4.638867   4.785401   5.484137   3.329139   2.796343
    45  C    3.680739   3.427780   4.642827   3.033173   3.918345
    46  O    2.653190   2.518718   3.625548   1.980220   4.538626
    47  N    4.599920   4.110102   5.553648   4.215738   4.843566
    48  H    4.647136   4.044361   5.573359   4.454485   5.769908
    49  H    5.479246   4.979471   6.418988   5.080936   4.842456
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773177   0.000000
    38  H    1.766244   1.775455   0.000000
    39  C    2.191253   2.197572   2.184088   0.000000
    40  H    3.093982   2.544507   2.513440   1.101492   0.000000
    41  H    2.534955   3.096144   2.505170   1.098508   1.764746
    42  C    2.826375   2.833784   3.519557   1.558151   2.188857
    43  H    2.599080   3.146276   3.788401   2.181331   3.087930
    44  H    3.159053   2.619277   3.803657   2.184703   2.532531
    45  C    4.239929   4.239281   4.730732   2.555748   2.785624
    46  O    5.100549   4.746522   5.211832   3.108827   2.847437
    47  N    4.921939   5.285466   5.660875   3.549018   3.967820
    48  H    5.901672   6.213076   6.533378   4.392435   4.660631
    49  H    4.692005   5.344468   5.693967   3.754177   4.408748
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.184767   0.000000
    43  H    2.533845   1.095746   0.000000
    44  H    3.087434   1.098840   1.766195   0.000000
    45  C    2.795867   1.515036   2.156127   2.127977   0.000000
    46  O    3.412403   2.464209   3.346737   2.752107   1.297322
    47  N    3.480180   2.466872   2.558411   3.177130   1.342351
    48  H    4.248132   3.403334   3.574186   4.041207   2.054258
    49  H    3.601352   2.653510   2.305366   3.423158   2.063000
                   46         47         48         49
    46  O    0.000000
    47  N    2.269081   0.000000
    48  H    2.491855   1.016550   0.000000
    49  H    3.198508   1.014320   1.740310   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.206174    1.262743    1.646661
      2          6           0        4.710902    1.976320    0.358092
      3          6           0        3.511871    1.303942   -0.248203
      4          6           0        2.158498    1.595978   -0.182305
      5          7           0        3.585093    0.113010   -0.987736
      6          6           0        2.329860   -0.288541   -1.340343
      7          7           0        1.434098    0.596020   -0.861186
      8          6           0        0.750668   -5.618446    0.552896
      9          6           0        0.120637   -4.500573    1.427670
     10          6           0       -0.375687   -3.323017    0.634621
     11          6           0        0.074374   -2.015157    0.545262
     12          7           0       -1.473371   -3.385007   -0.240052
     13          6           0       -1.670131   -2.165158   -0.816825
     14          7           0       -0.734497   -1.306295   -0.361579
     15          1           0        4.424622    1.247139    2.415276
     16          1           0        6.071734    1.794541    2.054979
     17          1           0        5.515823    0.228935    1.447328
     18          1           0        4.446929    3.012869    0.594483
     19          1           0        5.526553    2.022569   -0.376207
     20          1           0        1.680316    2.429531    0.306649
     21          1           0        4.444712   -0.366366   -1.235871
     22          1           0        2.109112   -1.171437   -1.918000
     23          1           0        0.026034   -6.051353   -0.148977
     24          1           0        1.602564   -5.240233   -0.024477
     25          1           0        1.109895   -6.429956    1.194211
     26          1           0        0.864196   -4.137882    2.146226
     27          1           0       -0.703422   -4.920511    2.021388
     28          1           0        0.892841   -1.553145    1.071253
     29          1           0       -2.029931   -4.214349   -0.420374
     30          1           0       -2.448805   -1.938765   -1.527046
     31          8           0       -0.508469    2.228713   -2.084218
     32          1           0       -1.357102    2.624170   -2.363301
     33          1           0        0.268524    2.629670   -2.517814
     34         29           0       -0.536980    0.557330   -0.980722
     35          6           0       -1.453803    2.853166    3.068513
     36          1           0       -2.306342    3.023048    3.737225
     37          1           0       -0.901980    1.981129    3.443401
     38          1           0       -0.798970    3.728413    3.145694
     39          6           0       -1.919260    2.648224    1.613251
     40          1           0       -1.043347    2.513198    0.959164
     41          1           0       -2.439694    3.549245    1.261073
     42          6           0       -2.865425    1.417504    1.479339
     43          1           0       -3.731754    1.553069    2.136421
     44          1           0       -2.339435    0.514100    1.817929
     45          6           0       -3.318597    1.186370    0.052262
     46          8           0       -2.483917    0.910125   -0.901699
     47          7           0       -4.622107    1.297542   -0.248416
     48          1           0       -4.944702    1.161575   -1.202785
     49          1           0       -5.311843    1.530491    0.457874
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2175970      0.1891044      0.1286099
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2164.0400520794 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12873 LenP2D=   50589.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000088   -0.000428    0.000394 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59134626     A.U. after   16 cycles
            NFock= 16  Conv=0.41D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12873 LenP2D=   50589.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000063938    0.000070815    0.000109833
      3        6           0.000126700   -0.000067528    0.000032052
      4        6          -0.000051135    0.000032809   -0.000036280
      5        7          -0.000036008    0.000016913    0.000061269
      6        6          -0.000076192    0.000032267   -0.000748431
      7        7          -0.000497147   -0.000030816   -0.000146539
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000044436   -0.000093923    0.000105830
     10        6          -0.000141372   -0.000023654    0.000039798
     11        6          -0.000180410    0.000031440    0.000171940
     12        7          -0.000068868    0.000051131    0.000112602
     13        6           0.000026628    0.000500706   -0.000306610
     14        7           0.000212142   -0.000436212   -0.000028249
     15        1          -0.000013720    0.000067693   -0.000032773
     16        1          -0.000055648    0.000013022   -0.000013180
     17        1          -0.000075289   -0.000012170    0.000045760
     18        1           0.000049746    0.000019325    0.000001112
     19        1           0.000048281   -0.000040271   -0.000002774
     20        1          -0.000011469    0.000023721   -0.000043817
     21        1           0.000031038   -0.000024942    0.000047204
     22        1           0.000027467   -0.000024276    0.000097096
     23        1          -0.000090339    0.000031107    0.000070463
     24        1           0.000072218   -0.000076614    0.000083596
     25        1          -0.000005021   -0.000013803   -0.000012793
     26        1           0.000122162   -0.000082307   -0.000046720
     27        1          -0.000011824    0.000074653   -0.000088293
     28        1           0.000037334    0.000124715   -0.000169370
     29        1          -0.000026193   -0.000068277    0.000041507
     30        1          -0.000045463   -0.000039406    0.000047104
     31        8           0.000110475   -0.000266191   -0.000541296
     32        1          -0.000245983    0.000165525    0.000162809
     33        1           0.000055554    0.000028164    0.000165425
     34       29           0.001042477   -0.000013268    0.001823905
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000002162    0.000043763   -0.000047958
     37        1           0.000022089    0.000047376   -0.000014146
     38        1           0.000085433    0.000007593   -0.000014781
     39        6           0.000013212    0.000018178   -0.000430832
     40        1           0.000004763   -0.000000501    0.000003876
     41        1           0.000025863    0.000051335    0.000091070
     42        6           0.000343512   -0.000133696    0.000216533
     43        1           0.000096253    0.000102627   -0.000062953
     44        1          -0.000226172   -0.000017862    0.000074999
     45        6          -0.000413908   -0.000242082    0.000231838
     46        8          -0.000316439    0.000472300   -0.001075863
     47        7           0.000059524   -0.000219504    0.000168740
     48        1          -0.000057557    0.000031819   -0.000094902
     49        1           0.000105549   -0.000004271   -0.000064678
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001823905 RMS     0.000248161

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000507154 RMS     0.000096075
 Search for a local minimum.
 Step number  17 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16   17
 DE= -4.11D-05 DEPred=-3.35D-05 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 6.62D-02 DXNew= 5.0454D+00 1.9857D-01
 Trust test= 1.23D+00 RLast= 6.62D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00195   0.00212   0.00230   0.00232   0.00240
     Eigenvalues ---    0.00274   0.00498   0.00621   0.00671   0.00823
     Eigenvalues ---    0.01237   0.01333   0.01558   0.01571   0.01733
     Eigenvalues ---    0.01888   0.01932   0.01949   0.01974   0.02207
     Eigenvalues ---    0.02255   0.02281   0.02321   0.02396   0.02566
     Eigenvalues ---    0.02690   0.02831   0.03349   0.03607   0.03935
     Eigenvalues ---    0.04058   0.04100   0.04538   0.04728   0.04941
     Eigenvalues ---    0.05079   0.05316   0.05329   0.05337   0.05346
     Eigenvalues ---    0.05401   0.05441   0.05465   0.05560   0.05566
     Eigenvalues ---    0.06521   0.08171   0.08370   0.09333   0.09455
     Eigenvalues ---    0.09600   0.11973   0.12124   0.12527   0.12897
     Eigenvalues ---    0.12956   0.13063   0.13309   0.14495   0.15533
     Eigenvalues ---    0.15937   0.15973   0.15986   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16009   0.16019   0.16027   0.16038
     Eigenvalues ---    0.16066   0.16109   0.16147   0.16274   0.17891
     Eigenvalues ---    0.21663   0.21813   0.22211   0.22629   0.22850
     Eigenvalues ---    0.22933   0.23499   0.24016   0.24135   0.24965
     Eigenvalues ---    0.25200   0.25489   0.26967   0.27387   0.27853
     Eigenvalues ---    0.28385   0.30376   0.31777   0.32263   0.32686
     Eigenvalues ---    0.33489   0.33596   0.33837   0.33850   0.33870
     Eigenvalues ---    0.33946   0.33956   0.33968   0.33983   0.34055
     Eigenvalues ---    0.34108   0.34165   0.34176   0.34191   0.34209
     Eigenvalues ---    0.34232   0.36175   0.36275   0.36352   0.36407
     Eigenvalues ---    0.39603   0.40038   0.42679   0.42921   0.44940
     Eigenvalues ---    0.45082   0.45141   0.45154   0.45321   0.45525
     Eigenvalues ---    0.50177   0.50890   0.51485   0.51590   0.53258
     Eigenvalues ---    0.53745   0.56321   0.703921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-7.90410171D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45068   -0.26762   -0.32646   -0.04163    0.18503
 Iteration  1 RMS(Cart)=  0.00806668 RMS(Int)=  0.00004087
 Iteration  2 RMS(Cart)=  0.00005970 RMS(Int)=  0.00002285
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002285
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00013   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00010   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00007   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00002   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172  -0.00004   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00015   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00017   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00007   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00024   0.00000   0.00000   0.00000   4.72043
    R1        2.93662  -0.00007   0.00007  -0.00033  -0.00025   2.93637
    R2        2.07167  -0.00007  -0.00001  -0.00007  -0.00006   2.07161
    R3        2.06899   0.00005  -0.00016   0.00016  -0.00003   2.06896
    R4        2.07386  -0.00006  -0.00021  -0.00001  -0.00022   2.07365
    R5        2.83922   0.00000   0.00045   0.00007   0.00054   2.83976
    R6        2.07009  -0.00005  -0.00019   0.00004  -0.00015   2.06994
    R7        2.07579  -0.00004  -0.00015   0.00002  -0.00013   2.07566
    R8        2.61933  -0.00004   0.00027  -0.00011   0.00018   2.61951
    R9        2.65275  -0.00003  -0.00022   0.00001  -0.00020   2.65255
   R10        2.66281  -0.00003   0.00025  -0.00010   0.00017   2.66298
   R11        2.03753  -0.00002  -0.00011   0.00002  -0.00009   2.03744
   R12        2.57806  -0.00004   0.00008   0.00003   0.00012   2.57818
   R13        1.91816  -0.00002  -0.00008  -0.00001  -0.00009   1.91807
   R14        2.54548   0.00004  -0.00005   0.00003  -0.00001   2.54546
   R15        2.03698  -0.00001   0.00001   0.00003   0.00004   2.03702
   R16        3.73236   0.00013   0.00210   0.00120   0.00333   3.73569
   R17        2.93474  -0.00003  -0.00030   0.00020  -0.00011   2.93464
   R18        2.07451  -0.00012  -0.00034   0.00004  -0.00031   2.07420
   R19        2.07193  -0.00013  -0.00030   0.00002  -0.00028   2.07165
   R20        2.06912  -0.00002  -0.00015   0.00009  -0.00006   2.06906
   R21        2.84208  -0.00005  -0.00014   0.00021   0.00007   2.84215
   R22        2.07073  -0.00015  -0.00042   0.00004  -0.00038   2.07035
   R23        2.07691  -0.00010  -0.00033   0.00010  -0.00023   2.07668
   R24        2.61919   0.00002   0.00027   0.00009   0.00038   2.61957
   R25        2.65492  -0.00009  -0.00036  -0.00007  -0.00044   2.65448
   R26        2.65849   0.00012   0.00019   0.00022   0.00041   2.65890
   R27        2.03531  -0.00004  -0.00001   0.00001  -0.00001   2.03530
   R28        2.57684  -0.00007  -0.00026   0.00006  -0.00022   2.57662
   R29        1.91794  -0.00002   0.00003  -0.00004  -0.00001   1.91793
   R30        2.54959  -0.00020  -0.00019  -0.00024  -0.00042   2.54917
   R31        2.03705  -0.00002  -0.00013   0.00010  -0.00002   2.03703
   R32        3.72973  -0.00012  -0.00105  -0.00195  -0.00299   3.72675
   R33        1.84619  -0.00024  -0.00028  -0.00018  -0.00046   1.84572
   R34        1.84429  -0.00010  -0.00019  -0.00020  -0.00039   1.84390
   R35        3.78513   0.00023   0.00190   0.00233   0.00423   3.78936
   R36        3.74207  -0.00017  -0.00075   0.00129   0.00056   3.74263
   R37        2.07256  -0.00006  -0.00026  -0.00005  -0.00032   2.07224
   R38        2.07483   0.00003   0.00000   0.00007   0.00007   2.07490
   R39        2.07080  -0.00008  -0.00013  -0.00006  -0.00017   2.07063
   R40        2.91314   0.00017   0.00014   0.00075   0.00088   2.91402
   R41        2.08152   0.00000   0.00007   0.00015   0.00022   2.08174
   R42        2.07588  -0.00010  -0.00014  -0.00017  -0.00032   2.07556
   R43        2.94448   0.00006  -0.00097   0.00048  -0.00051   2.94397
   R44        2.07066  -0.00011  -0.00010  -0.00018  -0.00028   2.07039
   R45        2.07651  -0.00007  -0.00023  -0.00002  -0.00024   2.07626
   R46        2.86300  -0.00005   0.00060   0.00000   0.00059   2.86359
   R47        2.45158   0.00051  -0.00036   0.00017  -0.00018   2.45141
   R48        2.53668   0.00021   0.00086   0.00017   0.00103   2.53770
   R49        1.92100   0.00005  -0.00003   0.00014   0.00011   1.92111
   R50        1.91679  -0.00004  -0.00004  -0.00014  -0.00018   1.91660
    A1        1.93980   0.00002  -0.00009   0.00017   0.00007   1.93987
    A2        1.91576  -0.00007  -0.00014  -0.00035  -0.00047   1.91529
    A3        1.95183   0.00009   0.00015   0.00030   0.00045   1.95228
    A4        1.88498   0.00001  -0.00002  -0.00005  -0.00006   1.88492
    A5        1.89135  -0.00004  -0.00018   0.00012  -0.00007   1.89128
    A6        1.87783  -0.00002   0.00028  -0.00022   0.00008   1.87791
    A7        1.96434   0.00015   0.00067   0.00049   0.00123   1.96557
    A8        1.90961  -0.00005  -0.00018  -0.00052  -0.00072   1.90889
    A9        1.91450  -0.00001  -0.00033   0.00033  -0.00003   1.91447
   A10        1.89466  -0.00006  -0.00009  -0.00014  -0.00024   1.89442
   A11        1.91949  -0.00008  -0.00025  -0.00023  -0.00050   1.91898
   A12        1.85808   0.00003   0.00016   0.00003   0.00020   1.85827
   A13        2.29928  -0.00005   0.00026  -0.00017   0.00010   2.29938
   A14        2.15391  -0.00002  -0.00014   0.00009  -0.00006   2.15386
   A15        1.82836   0.00006  -0.00017   0.00018   0.00000   1.82836
   A16        1.90661  -0.00006   0.00012  -0.00022  -0.00009   1.90651
   A17        2.23632   0.00001  -0.00010   0.00011   0.00000   2.23632
   A18        2.14017   0.00004   0.00002   0.00008   0.00010   2.14027
   A19        1.91546  -0.00002   0.00017  -0.00006   0.00012   1.91558
   A20        2.18172   0.00003  -0.00015   0.00006  -0.00010   2.18162
   A21        2.18586  -0.00001  -0.00006   0.00006  -0.00001   2.18586
   A22        1.90354  -0.00003   0.00007  -0.00017  -0.00009   1.90345
   A23        2.17489   0.00004   0.00003   0.00015   0.00017   2.17506
   A24        2.20473  -0.00001  -0.00008   0.00003  -0.00005   2.20467
   A25        1.87080   0.00004  -0.00019   0.00025   0.00004   1.87084
   A26        2.16049   0.00025   0.00026   0.00103   0.00131   2.16180
   A27        2.25140  -0.00029  -0.00003  -0.00115  -0.00120   2.25020
   A28        1.95649  -0.00001   0.00007  -0.00036  -0.00028   1.95621
   A29        1.94285   0.00002   0.00024  -0.00015   0.00008   1.94293
   A30        1.91417  -0.00001   0.00010  -0.00025  -0.00015   1.91402
   A31        1.88833   0.00001  -0.00016   0.00020   0.00003   1.88836
   A32        1.87420   0.00000  -0.00014   0.00044   0.00031   1.87451
   A33        1.88513   0.00000  -0.00013   0.00017   0.00003   1.88516
   A34        1.98281  -0.00005   0.00027  -0.00059  -0.00032   1.98249
   A35        1.90957   0.00001   0.00007   0.00034   0.00042   1.91000
   A36        1.91074   0.00000  -0.00022  -0.00052  -0.00075   1.90999
   A37        1.88658   0.00003   0.00000   0.00063   0.00062   1.88720
   A38        1.91408   0.00002  -0.00018   0.00017  -0.00001   1.91407
   A39        1.85564  -0.00001   0.00005   0.00003   0.00008   1.85572
   A40        2.29917   0.00027   0.00036   0.00103   0.00141   2.30058
   A41        2.15506  -0.00028  -0.00051  -0.00089  -0.00144   2.15362
   A42        1.82885   0.00001   0.00014  -0.00016  -0.00002   1.82883
   A43        1.90744  -0.00012  -0.00030  -0.00012  -0.00044   1.90701
   A44        2.23960   0.00010   0.00017   0.00044   0.00061   2.24022
   A45        2.13600   0.00002   0.00017  -0.00031  -0.00013   2.13587
   A46        1.91410   0.00006   0.00001   0.00035   0.00035   1.91446
   A47        2.18355  -0.00002   0.00020  -0.00015   0.00004   2.18359
   A48        2.18550  -0.00004  -0.00020  -0.00019  -0.00039   2.18512
   A49        1.90359  -0.00002   0.00014  -0.00029  -0.00015   1.90344
   A50        2.17827   0.00004   0.00001   0.00014   0.00014   2.17841
   A51        2.20131  -0.00002  -0.00015   0.00019   0.00003   2.20134
   A52        1.87075   0.00008   0.00001   0.00027   0.00027   1.87102
   A53        2.24011  -0.00017  -0.00049  -0.00025  -0.00067   2.23944
   A54        2.17078   0.00009   0.00042  -0.00011   0.00025   2.17103
   A55        1.98051   0.00002   0.00002   0.00031   0.00038   1.98089
   A56        2.07462   0.00023   0.00417   0.00201   0.00623   2.08085
   A57        2.21294  -0.00023  -0.00384  -0.00142  -0.00521   2.20772
   A58        1.67034   0.00009   0.00165   0.00073   0.00245   1.67279
   A59        1.57359  -0.00009  -0.00409  -0.00269  -0.00688   1.56671
   A60        2.91885  -0.00017  -0.00149   0.00040  -0.00107   2.91779
   A61        2.86558   0.00001   0.00241   0.00246   0.00485   2.87044
   A62        1.62814   0.00008   0.00031   0.00136   0.00162   1.62976
   A63        1.45787  -0.00005   0.00199  -0.00042   0.00153   1.45940
   A64        1.88128   0.00004   0.00047   0.00003   0.00051   1.88179
   A65        1.87324   0.00003   0.00008   0.00027   0.00034   1.87358
   A66        1.94064  -0.00001  -0.00032   0.00022  -0.00009   1.94055
   A67        1.88597   0.00002  -0.00035  -0.00004  -0.00040   1.88557
   A68        1.94818  -0.00004  -0.00001  -0.00040  -0.00041   1.94777
   A69        1.93168  -0.00003   0.00015  -0.00007   0.00007   1.93176
   A70        1.91428   0.00000  -0.00109  -0.00003  -0.00111   1.91317
   A71        1.91415   0.00000   0.00023  -0.00054  -0.00031   1.91385
   A72        1.94925  -0.00003  -0.00068   0.00073   0.00001   1.94926
   A73        1.86180   0.00001  -0.00022   0.00022   0.00000   1.86179
   A74        1.91242   0.00001   0.00082  -0.00030   0.00053   1.91295
   A75        1.90988   0.00002   0.00098  -0.00010   0.00088   1.91076
   A76        1.90799   0.00021   0.00035   0.00103   0.00137   1.90936
   A77        1.90946  -0.00009  -0.00035  -0.00052  -0.00088   1.90858
   A78        1.96393  -0.00037   0.00114  -0.00194  -0.00077   1.96316
   A79        1.87066  -0.00006  -0.00048   0.00000  -0.00047   1.87020
   A80        1.92542   0.00005  -0.00106   0.00017  -0.00091   1.92451
   A81        1.88389   0.00027   0.00033   0.00133   0.00166   1.88554
   A82        2.13256  -0.00003   0.00198   0.00030   0.00233   2.13489
   A83        2.08153   0.00011  -0.00175   0.00040  -0.00138   2.08015
   A84        2.06883  -0.00008  -0.00024  -0.00071  -0.00098   2.06785
   A85        2.10293  -0.00014  -0.00038  -0.00055  -0.00092   2.10201
   A86        2.12160   0.00017   0.00072   0.00051   0.00123   2.12283
   A87        2.05856  -0.00003  -0.00036   0.00005  -0.00031   2.05825
   A88        2.75366  -0.00021   0.00011  -0.00151  -0.00142   2.75224
   A89        2.38770   0.00006  -0.00020  -0.00468  -0.00477   2.38293
    D1       -1.04720  -0.00001   0.00096   0.00144   0.00241  -1.04479
    D2        1.06071  -0.00002   0.00117   0.00123   0.00242   1.06313
    D3        3.09292  -0.00001   0.00106   0.00116   0.00223   3.09515
    D4       -3.13129   0.00001   0.00113   0.00162   0.00275  -3.12854
    D5       -1.02338   0.00001   0.00134   0.00141   0.00276  -1.02062
    D6        1.00883   0.00001   0.00123   0.00134   0.00257   1.01140
    D7        1.06910   0.00002   0.00078   0.00193   0.00269   1.07179
    D8       -3.10617   0.00002   0.00098   0.00172   0.00269  -3.10348
    D9       -1.07396   0.00002   0.00088   0.00165   0.00250  -1.07146
   D10        1.73584  -0.00001  -0.00768  -0.00230  -0.00996   1.72588
   D11       -1.33447  -0.00004  -0.00644  -0.00451  -0.01095  -1.34542
   D12       -0.38062  -0.00001  -0.00783  -0.00187  -0.00969  -0.39031
   D13        2.83225  -0.00004  -0.00659  -0.00408  -0.01067   2.82158
   D14       -2.40708   0.00003  -0.00783  -0.00170  -0.00951  -2.41659
   D15        0.80579   0.00001  -0.00658  -0.00391  -0.01049   0.79530
   D16       -3.07372   0.00004  -0.00166   0.00103  -0.00066  -3.07439
   D17        0.05329  -0.00001   0.00165  -0.00159   0.00005   0.05334
   D18        0.00636   0.00006  -0.00274   0.00294   0.00018   0.00654
   D19        3.13337   0.00001   0.00057   0.00032   0.00090   3.13427
   D20        3.08175   0.00004   0.00331  -0.00092   0.00241   3.08416
   D21       -0.07757   0.00003   0.00131   0.00236   0.00369  -0.07389
   D22       -0.00487   0.00002   0.00425  -0.00261   0.00165  -0.00322
   D23        3.11900   0.00001   0.00226   0.00067   0.00292   3.12192
   D24       -0.00566  -0.00012   0.00029  -0.00226  -0.00195  -0.00762
   D25        3.10484  -0.00005   0.00191   0.00143   0.00339   3.10823
   D26       -3.13364  -0.00008  -0.00280   0.00019  -0.00262  -3.13626
   D27       -0.02314   0.00000  -0.00118   0.00388   0.00272  -0.02042
   D28        0.00150  -0.00010  -0.00424   0.00129  -0.00295  -0.00146
   D29        3.13471   0.00003  -0.00066   0.00375   0.00308   3.13779
   D30       -3.12232  -0.00009  -0.00225  -0.00199  -0.00423  -3.12655
   D31        0.01090   0.00004   0.00134   0.00047   0.00180   0.01270
   D32        0.00251   0.00014   0.00241   0.00058   0.00298   0.00548
   D33       -3.10584   0.00004   0.00066  -0.00342  -0.00279  -3.10862
   D34       -3.13053   0.00000  -0.00124  -0.00194  -0.00319  -3.13372
   D35        0.04431  -0.00009  -0.00300  -0.00594  -0.00895   0.03536
   D36       -2.24321  -0.00003   0.00053   0.00454   0.00505  -2.23816
   D37        1.15513  -0.00004  -0.00107   0.00269   0.00163   1.15676
   D38        0.10537   0.00026   0.00659   0.01956   0.02611   0.13148
   D39        0.86016   0.00007   0.00253   0.00912   0.01165   0.87181
   D40       -2.02468   0.00006   0.00093   0.00726   0.00822  -2.01646
   D41       -3.07445   0.00036   0.00859   0.02414   0.03271  -3.04174
   D42       -1.08440   0.00000  -0.00130   0.00401   0.00272  -1.08168
   D43        3.08892  -0.00001  -0.00152   0.00335   0.00183   3.09076
   D44        1.06181  -0.00001  -0.00150   0.00342   0.00192   1.06373
   D45        1.03345   0.00001  -0.00129   0.00390   0.00262   1.03608
   D46       -1.07641   0.00000  -0.00151   0.00325   0.00173  -1.07468
   D47       -3.10352   0.00000  -0.00149   0.00331   0.00182  -3.10170
   D48        3.11863   0.00001  -0.00123   0.00385   0.00262   3.12124
   D49        1.00876   0.00000  -0.00146   0.00320   0.00173   1.01049
   D50       -1.01835   0.00000  -0.00144   0.00326   0.00182  -1.01654
   D51       -1.93662   0.00004   0.00796   0.00277   0.01070  -1.92592
   D52        1.18676   0.00002   0.00677   0.00036   0.00712   1.19388
   D53        0.18610   0.00004   0.00822   0.00326   0.01148   0.19758
   D54       -2.97369   0.00003   0.00704   0.00086   0.00789  -2.96580
   D55        2.20219   0.00006   0.00819   0.00373   0.01191   2.21410
   D56       -0.95761   0.00004   0.00700   0.00132   0.00833  -0.94928
   D57        3.12660   0.00006  -0.00122   0.00142   0.00020   3.12680
   D58       -0.03256   0.00006   0.00135   0.00202   0.00337  -0.02920
   D59        0.00072   0.00007  -0.00020   0.00351   0.00331   0.00403
   D60        3.12473   0.00007   0.00237   0.00411   0.00648   3.13121
   D61       -3.13337   0.00002   0.00070   0.00199   0.00268  -3.13069
   D62        0.00004   0.00003   0.00182   0.00240   0.00422   0.00426
   D63       -0.00583   0.00001  -0.00021   0.00015  -0.00006  -0.00589
   D64        3.12758   0.00002   0.00091   0.00056   0.00147   3.12905
   D65        0.00462  -0.00013   0.00054  -0.00594  -0.00541  -0.00079
   D66       -3.07873  -0.00009   0.00170  -0.00440  -0.00271  -3.08144
   D67       -3.12064  -0.00013  -0.00185  -0.00651  -0.00836  -3.12900
   D68        0.07919  -0.00008  -0.00068  -0.00496  -0.00565   0.07353
   D69        0.00898  -0.00009   0.00056  -0.00390  -0.00335   0.00564
   D70       -3.13948   0.00004   0.00077   0.00200   0.00278  -3.13670
   D71       -3.12441  -0.00010  -0.00057  -0.00431  -0.00489  -3.12930
   D72        0.01031   0.00003  -0.00035   0.00159   0.00124   0.01155
   D73       -0.00827   0.00014  -0.00066   0.00597   0.00531  -0.00296
   D74        3.07799   0.00008  -0.00180   0.00449   0.00270   3.08068
   D75        3.14030   0.00000  -0.00088  -0.00003  -0.00091   3.13939
   D76       -0.05662  -0.00005  -0.00202  -0.00151  -0.00353  -0.06015
   D77        0.55164   0.00002   0.00387  -0.00369   0.00024   0.55188
   D78        2.49384   0.00001  -0.00269  -0.00790  -0.01060   2.48324
   D79       -2.43165   0.00010   0.00403  -0.00633  -0.00236  -2.43400
   D80       -2.52253   0.00008   0.00524  -0.00191   0.00338  -2.51915
   D81       -0.58033   0.00007  -0.00133  -0.00612  -0.00746  -0.58779
   D82        0.77737   0.00015   0.00540  -0.00454   0.00079   0.77815
   D83       -3.09780   0.00015   0.00595  -0.00004   0.00585  -3.09196
   D84        1.23068   0.00014   0.01186   0.00382   0.01567   1.24635
   D85       -0.15024   0.00004   0.00551   0.00220   0.00779  -0.14246
   D86        0.24265   0.00001   0.00238  -0.00592  -0.00361   0.23904
   D87       -1.71206   0.00000   0.00828  -0.00206   0.00621  -1.70585
   D88       -3.09298  -0.00010   0.00193  -0.00368  -0.00167  -3.09465
   D89       -0.33661  -0.00015  -0.00189  -0.00632  -0.00830  -0.34491
   D90        2.83032  -0.00002  -0.00101  -0.00938  -0.01041   2.81991
   D91        1.44884  -0.00004   0.00251  -0.00124   0.00124   1.45008
   D92       -1.66742   0.00008   0.00339  -0.00430  -0.00087  -1.66829
   D93       -1.96768  -0.00003   0.00506   0.00131   0.00633  -1.96134
   D94        1.19924   0.00010   0.00594  -0.00175   0.00423   1.20347
   D95        3.10920   0.00001  -0.00328   0.00171  -0.00158   3.10762
   D96        1.06999   0.00000  -0.00251   0.00177  -0.00075   1.06924
   D97       -1.05035  -0.00001  -0.00345   0.00179  -0.00166  -1.05201
   D98       -1.07247   0.00002  -0.00291   0.00163  -0.00127  -1.07374
   D99       -3.11168   0.00001  -0.00214   0.00169  -0.00044  -3.11212
   D100       1.05116   0.00000  -0.00308   0.00171  -0.00135   1.04981
   D101       1.02887  -0.00001  -0.00326   0.00126  -0.00200   1.02688
   D102      -1.01033  -0.00001  -0.00249   0.00133  -0.00117  -1.01150
   D103      -3.13067  -0.00002  -0.00343   0.00135  -0.00208  -3.13276
   D104       1.01045   0.00004   0.00105   0.00493   0.00597   1.01642
   D105      -1.03312   0.00004   0.00163   0.00463   0.00626  -1.02687
   D106      -3.12705   0.00000   0.00072   0.00456   0.00527  -3.12179
   D107       3.13516   0.00002  -0.00022   0.00517   0.00494   3.14010
   D108       1.09159   0.00002   0.00036   0.00487   0.00522   1.09681
   D109      -1.00234  -0.00002  -0.00056   0.00480   0.00423  -0.99811
   D110      -1.11236   0.00004   0.00054   0.00520   0.00575  -1.10662
   D111       3.12725   0.00004   0.00112   0.00490   0.00603   3.13328
   D112       1.03332   0.00000   0.00021   0.00483   0.00504   1.03836
   D113       1.08738  -0.00006  -0.00470   0.01048   0.00578   1.09316
   D114      -2.02871  -0.00003  -0.00414   0.01110   0.00699  -2.02172
   D115      -3.05992  -0.00001  -0.00422   0.01057   0.00634  -3.05358
   D116       0.10718   0.00002  -0.00366   0.01119   0.00755   0.11472
   D117      -1.02128   0.00010  -0.00518   0.01144   0.00624  -1.01505
   D118       2.14581   0.00013  -0.00462   0.01205   0.00745   2.15326
   D119       3.12382  -0.00008  -0.00209  -0.00114  -0.00325   3.12057
   D120      -0.00270  -0.00006  -0.00153  -0.00195  -0.00350  -0.00620
   D121       0.00680  -0.00005  -0.00158  -0.00056  -0.00213   0.00466
   D122      -3.11973  -0.00003  -0.00102  -0.00138  -0.00238  -3.12211
         Item               Value     Threshold  Converged?
 Maximum Force            0.000509     0.000450     NO 
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.039391     0.001800     NO 
 RMS     Displacement     0.008085     0.001200     NO 
 Predicted change in Energy=-2.296658D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.155395    2.770271    0.372625
      3          6           0       -2.904792    2.059613   -0.062323
      4          6           0       -2.581858    0.712897   -0.122146
      5          7           0       -1.729775    2.726326   -0.443271
      6          6           0       -0.750079    1.816112   -0.713573
      7          7           0       -1.237751    0.575129   -0.522401
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.216522    1.121209    3.063829
     10          6           0        2.598097    0.317449    1.953179
     11          6           0        1.288434    0.203380    1.513450
     12          7           0        3.338953   -0.507329    1.090609
     13          6           0        2.504507   -1.091110    0.183967
     14          7           0        1.242452   -0.674396    0.414756
     15          1           0       -3.890914    2.492415    2.540136
     16          1           0       -4.999635    3.803418    2.099506
     17          1           0       -3.253929    4.041332    1.941052
     18          1           0       -4.996748    2.073062    0.296125
     19          1           0       -4.373971    3.598731   -0.314650
     20          1           0       -3.211107   -0.133229    0.102708
     21          1           0       -1.630846    3.733545   -0.520358
     22          1           0        0.248952    2.067626   -1.030816
     23          1           0        4.967795    1.927595    1.977182
     24          1           0        3.542701    2.988695    1.942404
     25          1           0        4.510818    2.839566    3.420047
     26          1           0        2.408229    1.523170    3.684630
     27          1           0        3.806319    0.460511    3.714419
     28          1           0        0.405685    0.672812    1.913937
     29          1           0        4.343929   -0.642723    1.132625
     30          1           0        2.816870   -1.774247   -0.589159
     31          8           0       -1.523028   -1.646647   -2.219103
     32          1           0       -1.441917   -2.528379   -2.631344
     33          1           0       -2.107916   -1.039705   -2.710646
     34         29           0       -0.312584   -1.163288   -0.695228
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.812045   -4.487934    3.065427
     37          1           0       -2.452375   -2.752195    3.118358
     38          1           0       -3.941433   -3.335152    2.347621
     39          6           0       -2.149232   -3.668638    1.143973
     40          1           0       -2.261048   -2.728066    0.581512
     41          1           0       -2.618620   -4.455625    0.538433
     42          6           0       -0.636186   -3.989489    1.330360
     43          1           0       -0.528892   -4.924470    1.891288
     44          1           0       -0.166927   -3.196713    1.929081
     45          6           0        0.103521   -4.081070    0.010996
     46          8           0        0.210748   -3.070770   -0.795600
     47          7           0        0.643962   -5.254153   -0.356659
     48          1           0        1.128514   -5.341716   -1.246059
     49          1           0        0.573851   -6.078983    0.229334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553861   0.000000
     3  C    2.543389   1.502738   0.000000
     4  C    3.567298   2.636968   1.386184   0.000000
     5  N    3.306718   2.559540   1.403672   2.209765   0.000000
     6  C    4.433018   3.699516   2.264113   2.218622   1.364316
     7  N    4.578895   3.759303   2.279120   1.409187   2.208167
     8  C    8.270346   8.566324   7.495342   7.382152   6.584666
     9  C    7.699803   8.019174   6.937141   6.628602   6.272321
    10  C    7.301732   7.356911   6.113851   5.594220   5.502376
    11  C    6.193827   6.125821   4.848898   4.232487   4.393587
    12  N    8.358997   8.211175   6.848561   6.165690   6.204943
    13  C    8.072863   7.700659   6.264841   5.405485   5.735451
    14  N    6.781688   6.403456   4.990195   4.103437   4.597310
    15  H    1.096248   2.201195   2.816478   3.459488   3.691335
    16  H    1.094846   2.182259   3.478898   4.509180   4.279933
    17  H    1.097326   2.210928   2.839475   3.973278   3.120462
    18  H    2.177938   1.095366   2.122485   2.802979   3.412707
    19  H    2.184295   1.098394   2.142671   3.402464   2.787365
    20  H    3.942021   3.065101   2.220274   1.078167   3.266419
    21  H    3.406607   2.845815   2.152855   3.191756   1.014997
    22  H    5.319131   4.675641   3.299112   3.267178   2.166669
    23  H    9.135944   9.301467   8.133550   7.929687   7.166172
    24  H    7.612319   7.859554   6.815592   6.852142   5.793038
    25  H    8.732089   9.186665   8.229611   8.208283   7.340508
    26  H    6.964047   7.456929   6.523467   6.328432   5.967431
    27  H    8.577776   8.938203   7.865108   7.455987   7.284823
    28  H    5.187583   5.251516   4.097325   3.615612   3.785966
    29  H    9.313954   9.190464   7.827802   7.167893   7.122066
    30  H    8.887456   8.377956   6.907493   5.962404   6.399096
    31  O    6.882459   5.758087   4.505256   3.329534   4.724322
    32  H    7.797909   6.668019   5.457979   4.254575   5.699338
    33  H    6.581370   5.311746   4.153842   3.161735   4.412139
    34  Cu   6.357136   5.601820   4.184161   2.999683   4.147410
    35  C    6.993311   6.791100   6.168066   5.014104   7.027478
    36  H    7.991695   7.857309   7.256844   6.104282   8.094926
    37  H    6.401553   6.398199   5.785750   4.745998   6.574310
    38  H    6.664299   6.420481   5.998828   4.933041   7.030080
    39  C    7.266083   6.788167   5.902446   4.581274   6.602337
    40  H    6.420841   5.819269   4.873479   3.526795   5.575198
    41  H    8.000946   7.389366   6.549131   5.210695   7.303028
    42  C    8.076712   7.680914   6.608916   5.292245   7.031635
    43  H    8.958598   8.641001   7.631442   6.328388   8.088694
    44  H    7.582227   7.344067   6.252244   5.032343   6.569090
    45  C    8.674472   8.075272   6.838371   5.496464   7.064558
    46  O    8.113155   7.385506   6.046909   4.750613   6.123405
    47  N   10.011166   9.378542   8.134584   6.787238   8.326475
    48  H   10.545250   9.815506   8.511666   7.189463   8.596952
    49  H   10.590397  10.034719   8.855663   7.497445   9.126476
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347001   0.000000
     8  C    5.882024   6.408638   0.000000
     9  C    5.521375   5.744545   1.552943   0.000000
    10  C    4.535178   4.572595   2.557910   1.504002   0.000000
    11  C    3.422875   3.265655   3.662740   2.638864   1.386214
    12  N    5.037224   4.971894   3.251743   2.561390   1.404689
    13  C    4.455317   4.156899   4.433465   3.700665   2.263384
    14  N    3.383184   2.931038   4.649660   3.760151   2.277779
    15  H    4.572620   4.482677   8.005608   7.257418   6.868935
    16  H    5.470057   5.607853   9.248616   8.696517   8.360558
    17  H    4.274097   4.706180   7.597501   7.187105   6.936401
    18  H    4.372609   4.128419   9.389066   8.719175   7.969296
    19  H    4.058259   4.361331   9.056170   8.669938   8.032409
    20  H    3.243902   2.187845   8.095615   7.187230   6.113445
    21  H    2.118875   3.182785   6.676884   6.570211   5.972609
    22  H    1.077944   2.167099   5.280865   5.144735   4.181606
    23  H    6.320338   6.825385   1.097617   2.213146   2.865068
    24  H    5.182386   5.895192   1.096271   2.202610   2.833363
    25  H    6.768405   7.329162   1.094899   2.180561   3.488735
    26  H    5.422630   5.647217   2.178107   1.095584   2.118427
    27  H    6.496579   6.588355   2.180579   1.098931   2.140615
    28  H    3.089779   2.940436   4.094362   3.069873   2.221373
    29  H    5.950062   5.947893   3.268485   2.848166   2.154801
    30  H    5.062537   4.686574   5.301642   4.678430   3.299475
    31  O    3.854189   2.810066   8.372355   7.617987   6.184600
    32  H    4.799071   3.757803   9.000875   8.213132   6.740794
    33  H    3.740015   2.855397   8.807186   8.146395   6.763113
    34  Cu   3.011405   1.976840   6.488290   5.639505   4.204605
    35  C    6.607376   5.370777   9.108031   7.700700   6.727237
    36  H    7.633711   6.401993   9.700216   8.234447   7.321096
    37  H    6.200882   5.079519   8.294135   6.866049   6.023921
    38  H    6.789047   5.553126   9.824086   8.462176   7.500835
    39  C    5.957397   4.649425   8.757069   7.444447   6.251467
    40  H    4.960830   3.629994   8.348239   7.140210   5.896434
    41  H    6.662856   5.323594   9.739771   8.457398   7.210956
    42  C    6.155944   4.962897   7.966106   6.630800   5.422012
    43  H    7.229777   6.047641   8.601979   7.207857   6.104065
    44  H    5.696674   4.624199   6.984410   5.601770   4.471607
    45  C    6.002532   4.874804   7.945626   6.787803   5.416822
    46  O    4.981117   3.932603   7.430068   6.442247   4.973455
    47  N    7.215219   6.127711   8.798900   7.678739   6.340090
    48  H    7.419377   6.413419   9.033687   8.043899   6.664904
    49  H    8.060670   6.937162   9.378377   8.176848   6.927017
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211002   0.000000
    13  C    2.218573   1.363488   0.000000
    14  N    1.407030   2.209073   1.348962   0.000000
    15  H    5.754947   7.960563   7.700299   6.395106   0.000000
    16  H    7.269357   9.440999   9.161760   7.864658   1.772610
    17  H    5.962028   8.054790   7.911314   6.692167   1.778706
    18  H    6.669416   8.762050   8.142076   6.818373   2.536594
    19  H    6.850780   8.850066   8.340066   7.094777   3.099530
    20  H    4.727513   6.634696   5.795894   4.497157   3.646532
    21  H    5.012049   6.728976   6.393318   5.344176   4.001867
    22  H    3.321028   4.547410   4.067044   3.255059   5.483670
    23  H    4.089702   3.060717   4.289054   4.805176   8.894531
    24  H    3.608836   3.604060   4.562319   4.587275   7.474103
    25  H    4.579120   4.242788   5.472450   5.662324   8.454813
    26  H    2.776654   3.423173   4.370168   4.108577   6.475223
    27  H    3.354120   2.835405   4.070176   4.330035   8.047048
    28  H    1.077034   3.267210   3.241801   2.182359   4.707849
    29  H    3.193269   1.014926   2.117658   3.183630   8.923162
    30  H    3.266205   2.167781   1.077948   2.167098   8.543493
    31  O    5.025821   5.990918   4.722754   3.940858   6.737141
    32  H    5.665390   6.387041   5.056281   4.463386   7.612500
    33  H    5.560885   6.663433   5.445721   4.596363   6.574623
    34  Cu   3.051114   4.117428   2.951982   1.972109   6.052784
    35  C    5.694748   7.063981   6.354586   5.440350   6.128779
    36  H    6.421137   7.588142   6.935918   6.165069   7.082737
    37  H    5.030388   6.533810   5.995042   5.027768   5.468973
    38  H    6.369345   7.910795   7.160116   6.139075   5.830964
    39  C    5.191010   6.333790   5.405788   4.582658   6.552961
    40  H    4.696883   6.045731   5.054521   4.064466   5.809139
    41  H    6.158089   7.168446   6.139385   5.405633   7.341716
    42  C    4.617125   5.290053   4.424791   3.918859   7.353359
    43  H    5.453465   5.925576   5.177944   4.835383   8.169111
    44  H    3.721755   4.497445   3.823028   3.262148   6.826979
    45  C    4.692324   4.940163   3.838556   3.614639   8.097084
    46  O    4.148877   4.462587   3.184327   2.876105   7.674620
    47  N    5.804939   5.647114   4.591822   4.682675   9.432170
    48  H    6.195850   5.806665   4.691054   4.955317  10.045075
    49  H    6.451951   6.279404   5.348680   5.448942   9.936941
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768955   0.000000
    18  H    2.499265   3.101175   0.000000
    19  H    2.502300   2.557066   1.757431   0.000000
    20  H    4.762691   4.561612   2.844933   3.931153   0.000000
    21  H    4.268175   2.964401   3.840982   2.754129   4.223432
    22  H    6.352917   4.999768   5.410930   4.922254   4.254485
    23  H   10.143142   8.489165  10.106395   9.762878   8.640318
    24  H    8.582538   6.877661   8.744759   8.254704   7.664517
    25  H    9.649950   7.995183  10.036943   9.667666   8.914616
    26  H    7.911295   6.437486   8.161987   8.142508   6.866642
    27  H    9.556558   8.112596   9.580138   9.643598   7.914623
    28  H    6.249209   4.973975   5.810705   6.030979   4.124492
    29  H   10.392556   8.962219   9.763374   9.802363   7.641916
    30  H    9.971811   8.779381   8.754322   8.980671   6.285549
    31  O    7.774342   7.256446   5.677089   6.266483   3.245127
    32  H    8.667754   8.206783   6.510005   7.176732   4.042501
    33  H    7.413194   6.983451   5.203398   5.691300   3.154947
    34  Cu   7.378831   6.533724   5.779112   6.270289   3.177918
    35  C    7.665600   7.622928   6.401395   7.828198   4.187558
    36  H    8.629315   8.614398   7.449069   8.902735   5.282084
    37  H    7.106522   6.941220   6.141819   7.470766   4.065563
    38  H    7.220840   7.419600   5.879720   7.439994   3.978105
    39  C    8.054158   7.829388   6.464852   7.738973   3.835483
    40  H    7.243235   6.975594   5.533203   6.730224   2.804469
    41  H    8.736016   8.635347   6.952551   8.287440   4.384519
    42  C    8.964412   8.468743   7.539143   8.617319   4.796675
    43  H    9.808513   9.370907   8.454096   9.607068   5.774885
    44  H    8.507993   7.868863   7.332411   8.301302   4.689095
    45  C    9.621291   8.998389   7.997962   8.895692   5.155640
    46  O    9.098582   8.371095   7.400600   8.107602   4.598391
    47  N   10.950914  10.338233   9.269942  10.176196   6.426231
    48  H   11.505672  10.835362   9.740436  10.539282   6.912295
    49  H   11.498832  10.954572   9.873798  10.882785   7.049393
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563102   0.000000
    23  H    7.282940   5.597780   0.000000
    24  H    5.778026   4.531797   1.777086   0.000000
    25  H    7.351600   6.210441   1.767026   1.772828   0.000000
    26  H    6.235528   5.214819   3.103275   2.543647   2.494750
    27  H    7.629473   6.144505   2.553303   3.098588   2.498575
    28  H    4.409233   3.262152   4.731948   3.899359   4.880093
    29  H    7.588281   5.366126   2.776512   3.805904   4.169711
    30  H    7.079738   4.642118   4.991615   5.442542   6.342749
    31  O    5.643033   4.283429   8.515562   8.029081   9.398586
    32  H    6.610873   5.152086   9.065242   8.729472  10.043367
    33  H    5.273412   4.246429   8.991456   8.355139   9.820477
    34  Cu   5.074186   3.296475   6.676655   6.249742   7.498235
    35  C    7.983949   7.335455   9.583933   9.182203   9.813004
    36  H    9.046867   8.314101  10.142446   9.876435  10.365440
    37  H    7.481978   6.909666   8.846561   8.383413   8.935595
    38  H    7.970608   7.626478  10.354133   9.806503  10.522251
    39  C    7.604672   6.586783   9.091981   8.795207   9.586109
    40  H    6.585112   5.647864   8.710870   8.259352   9.214878
    41  H    8.316204   7.296459  10.018443   9.764779  10.599641
    42  C    8.003735   6.561042   8.175260   8.156761   8.803093
    43  H    9.054919   7.617948   8.784745   8.899363   9.381686
    44  H    7.494750   6.053694   7.254393   7.212543   7.780806
    45  C    8.022380   6.238028   7.976911   8.095670   8.884880
    46  O    7.054497   5.143919   7.436495   7.437452   8.437674
    47  N    9.272554   7.363353   8.701715   9.035094   9.732644
    48  H    9.513205   7.464470   8.830189   9.240689  10.007292
    49  H   10.085060   8.249896   9.298764   9.693888  10.257723
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756357   0.000000
    28  H    2.805111   3.853716   0.000000
    29  H    3.866621   2.858637   4.225026   0.000000
    30  H    5.413430   4.949135   4.250577   2.564526   0.000000
    31  O    7.768950   8.249166   5.116819   6.831041   4.637641
    32  H    8.433872   8.760488   5.858398   7.155359   4.782938
    33  H    8.237928   8.860603   5.535130   7.520281   5.412372
    34  Cu   5.814037   6.248765   3.270307   5.029428   3.190298
    35  C    7.423497   7.890416   5.382527   7.904608   6.717226
    36  H    7.985491   8.289213   6.189751   8.350409   7.239115
    37  H    6.498068   7.060313   4.620585   7.388014   6.516672
    38  H    8.106115   8.735150   5.928683   8.796170   7.532314
    39  C    7.360724   7.689320   5.095942   7.163618   5.590584
    40  H    7.035944   7.536251   4.522476   6.948245   5.297688
    41  H    8.421031   8.691094   6.110588   7.960425   6.164885
    42  C    6.723129   6.724737   4.812807   6.003457   4.529399
    43  H    7.308544   7.149537   5.674813   6.530950   5.222130
    44  H    5.656030   5.687653   3.911692   5.244523   4.155476
    45  C    7.086239   6.931956   5.129511   5.573270   3.611631
    46  O    6.782748   6.763013   4.625364   5.166880   2.918126
    47  N    8.085590   7.696204   6.351479   6.096967   4.109176
    48  H    8.548452   8.089673   6.832466   6.170702   4.001112
    49  H    8.549664   8.084531   6.960812   6.677001   4.922583
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976715   0.000000
    33  H    0.975749   1.632786   0.000000
    34  Cu   2.005245   2.624388   2.701925   0.000000
    35  C    5.264635   5.423965   5.833832   4.741619   0.000000
    36  H    6.136834   6.178212   6.763808   5.607415   1.096582
    37  H    5.529413   5.842105   6.085110   4.652609   1.097988
    38  H    5.436422   5.629258   5.849523   5.210035   1.095728
    39  C    3.973771   4.006682   4.665949   3.610085   1.542034
    40  H    3.091534   3.321641   3.703015   2.806263   2.175317
    41  H    4.085913   3.891837   4.741924   4.204665   2.173386
    42  C    4.344431   4.298738   5.215069   3.492154   2.565180
    43  H    5.350490   5.198949   6.225955   4.569830   2.787456
    44  H    4.631322   4.782232   5.472402   3.323105   2.792729
    45  C    3.680410   3.432374   4.641949   3.030734   3.918416
    46  O    2.657153   2.528922   3.628888   1.980515   4.540804
    47  N    4.602026   4.117636   5.556587   4.214829   4.842530
    48  H    4.650916   4.054750   5.579139   4.454149   5.768235
    49  H    5.480634   4.985338   6.421034   5.079827   4.842255
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773402   0.000000
    38  H    1.766258   1.775153   0.000000
    39  C    2.191473   2.197717   2.184483   0.000000
    40  H    3.093633   2.544165   2.512247   1.101607   0.000000
    41  H    2.534591   3.096017   2.505684   1.098341   1.764702
    42  C    2.827236   2.833086   3.519606   1.557881   2.189095
    43  H    2.604219   3.150281   3.792045   2.181994   3.088700
    44  H    3.155184   2.614431   3.800163   2.183722   2.533953
    45  C    4.242124   4.237242   4.730525   2.555119   2.783397
    46  O    5.104230   4.744764   5.214435   3.112699   2.850203
    47  N    4.923591   5.284206   5.658757   3.545093   3.962368
    48  H    5.903038   6.211000   6.530328   4.388059   4.654064
    49  H    4.694587   5.345280   5.692410   3.749868   4.403331
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185057   0.000000
    43  H    2.533179   1.095601   0.000000
    44  H    3.086999   1.098711   1.765670   0.000000
    45  C    2.797952   1.515347   2.155636   2.129385   0.000000
    46  O    3.420935   2.465979   3.347034   2.753613   1.297228
    47  N    3.476101   2.466614   2.556861   3.180441   1.342896
    48  H    4.243888   3.403031   3.572678   4.044838   2.054270
    49  H    3.594817   2.653758   2.304568   3.427152   2.064107
                   46         47         48         49
    46  O    0.000000
    47  N    2.268812   0.000000
    48  H    2.490463   1.016607   0.000000
    49  H    3.198700   1.014223   1.740115   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.212203    1.243955    1.649280
      2          6           0        4.720503    1.957514    0.359493
      3          6           0        3.518200    1.290805   -0.247292
      4          6           0        2.165340    1.584050   -0.174610
      5          7           0        3.587428    0.105655   -0.996238
      6          6           0        2.330664   -0.290577   -1.349651
      7          7           0        1.437445    0.590062   -0.858688
      8          6           0        0.730736   -5.620420    0.555923
      9          6           0        0.094884   -4.505113    1.429658
     10          6           0       -0.393340   -3.324150    0.636570
     11          6           0        0.064358   -2.018823    0.545896
     12          7           0       -1.488939   -3.381593   -0.240650
     13          6           0       -1.677760   -2.161999   -0.820337
     14          7           0       -0.741346   -1.306369   -0.361289
     15          1           0        4.429711    1.231146    2.416940
     16          1           0        6.078400    1.774390    2.057974
     17          1           0        5.519696    0.209269    1.451799
     18          1           0        4.461547    2.995502    0.594759
     19          1           0        5.536500    1.998828   -0.374613
     20          1           0        1.689934    2.414757    0.321736
     21          1           0        4.445492   -0.374070   -1.248844
     22          1           0        2.106669   -1.169913   -1.931511
     23          1           0        0.012015   -6.047643   -0.155192
     24          1           0        1.589342   -5.241877   -0.010919
     25          1           0        1.081222   -6.435878    1.197010
     26          1           0        0.832198   -4.146445    2.156314
     27          1           0       -0.734840   -4.926776    2.013960
     28          1           0        0.887341   -1.561324    1.068768
     29          1           0       -2.050473   -4.207790   -0.419962
     30          1           0       -2.454903   -1.932134   -1.531098
     31          8           0       -0.490297    2.233457   -2.075048
     32          1           0       -1.331684    2.643651   -2.353941
     33          1           0        0.294503    2.628151   -2.499775
     34         29           0       -0.535480    0.555443   -0.978128
     35          6           0       -1.442700    2.861287    3.064518
     36          1           0       -2.292311    3.030418    3.736864
     37          1           0       -0.890298    1.987429    3.434387
     38          1           0       -0.786146    3.735148    3.141472
     39          6           0       -1.914293    2.660809    1.610119
     40          1           0       -1.040241    2.528148    0.952872
     41          1           0       -2.435491    3.563160    1.263034
     42          6           0       -2.860500    1.430463    1.476208
     43          1           0       -3.727600    1.565163    2.132206
     44          1           0       -2.334284    0.527758    1.815895
     45          6           0       -3.313172    1.200305    0.048485
     46          8           0       -2.481166    0.918122   -0.905947
     47          7           0       -4.616328    1.320449   -0.252709
     48          1           0       -4.938474    1.188164   -1.207807
     49          1           0       -5.305755    1.556216    0.452807
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2174765      0.1890587      0.1285054
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.6385472954 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50575.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000012    0.000292    0.002052 Ang=   0.24 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59137818     A.U. after   16 cycles
            NFock= 16  Conv=0.30D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50575.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000020535   -0.000047575    0.000032626
      3        6           0.000075919    0.000012586    0.000169955
      4        6           0.000033497    0.000068885   -0.000015330
      5        7          -0.000023556    0.000020446   -0.000103679
      6        6           0.000081435    0.000051388   -0.000055496
      7        7          -0.000385281   -0.000176504   -0.000433748
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012811   -0.000108912    0.000035269
     10        6          -0.000195740    0.000225461   -0.000092370
     11        6          -0.000052103   -0.000212936    0.000281290
     12        7           0.000091311   -0.000016586   -0.000067225
     13        6           0.000020222   -0.000163134    0.000147597
     14        7           0.000192291    0.000372298   -0.000322422
     15        1          -0.000017555    0.000043271   -0.000021109
     16        1          -0.000063173    0.000034402    0.000002844
     17        1          -0.000015407    0.000012908    0.000018568
     18        1          -0.000007488   -0.000014623   -0.000034144
     19        1           0.000012954   -0.000023722   -0.000023173
     20        1          -0.000010186   -0.000004419    0.000011919
     21        1           0.000006960    0.000024654   -0.000049429
     22        1          -0.000007313   -0.000006950   -0.000003398
     23        1          -0.000005738    0.000009536    0.000024225
     24        1           0.000022892   -0.000024266    0.000028718
     25        1           0.000007940    0.000012980   -0.000000952
     26        1           0.000036094   -0.000019726    0.000004020
     27        1          -0.000035911   -0.000019021   -0.000033153
     28        1           0.000016082   -0.000044176   -0.000013819
     29        1          -0.000003159    0.000007992    0.000016665
     30        1          -0.000032071   -0.000017254    0.000014883
     31        8           0.000328803   -0.000231609   -0.000028336
     32        1          -0.000104861    0.000034763    0.000035517
     33        1          -0.000046187    0.000094070    0.000000795
     34       29           0.000353397   -0.000006428    0.001226209
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000006627   -0.000010907    0.000030898
     37        1           0.000042267    0.000004488    0.000010879
     38        1           0.000019097   -0.000031966   -0.000052547
     39        6          -0.000346517    0.000223417   -0.000182824
     40        1           0.000100945   -0.000084611   -0.000012705
     41        1           0.000043589   -0.000026028    0.000016742
     42        6           0.000488880    0.000083839   -0.000005176
     43        1          -0.000021940    0.000027912   -0.000007267
     44        1          -0.000088948    0.000048164    0.000005710
     45        6          -0.000087743   -0.001099006    0.000224880
     46        8          -0.000544526    0.000793824   -0.000767729
     47        7          -0.000014044    0.000230847    0.000060428
     48        1          -0.000016099    0.000039007   -0.000038166
     49        1           0.000005601   -0.000017758    0.000023737
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001226209 RMS     0.000205205

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000573033 RMS     0.000082024
 Search for a local minimum.
 Step number  18 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16   17
                                                     18
 DE= -3.19D-05 DEPred=-2.30D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 7.40D-02 DXNew= 5.0454D+00 2.2194D-01
 Trust test= 1.39D+00 RLast= 7.40D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00180   0.00210   0.00230   0.00231   0.00236
     Eigenvalues ---    0.00268   0.00438   0.00578   0.00664   0.00826
     Eigenvalues ---    0.01153   0.01251   0.01462   0.01555   0.01752
     Eigenvalues ---    0.01893   0.01923   0.01940   0.01972   0.02207
     Eigenvalues ---    0.02256   0.02276   0.02368   0.02389   0.02612
     Eigenvalues ---    0.02681   0.03045   0.03353   0.03607   0.03941
     Eigenvalues ---    0.04057   0.04084   0.04420   0.04723   0.04925
     Eigenvalues ---    0.05164   0.05316   0.05323   0.05346   0.05348
     Eigenvalues ---    0.05427   0.05465   0.05544   0.05561   0.05581
     Eigenvalues ---    0.06595   0.08194   0.08579   0.09299   0.09452
     Eigenvalues ---    0.09602   0.11981   0.12141   0.12614   0.12815
     Eigenvalues ---    0.12945   0.12974   0.13298   0.15062   0.15485
     Eigenvalues ---    0.15902   0.15961   0.15987   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16004   0.16009   0.16021   0.16029   0.16038
     Eigenvalues ---    0.16093   0.16120   0.16164   0.16257   0.18397
     Eigenvalues ---    0.21629   0.21824   0.22154   0.22838   0.22936
     Eigenvalues ---    0.23073   0.23600   0.24058   0.24243   0.24965
     Eigenvalues ---    0.25140   0.25839   0.27047   0.27385   0.27885
     Eigenvalues ---    0.28375   0.30671   0.31779   0.32325   0.32630
     Eigenvalues ---    0.33498   0.33590   0.33838   0.33848   0.33895
     Eigenvalues ---    0.33945   0.33962   0.33979   0.33985   0.34054
     Eigenvalues ---    0.34108   0.34161   0.34177   0.34191   0.34224
     Eigenvalues ---    0.34279   0.36175   0.36283   0.36356   0.36407
     Eigenvalues ---    0.39568   0.40151   0.42679   0.42918   0.44936
     Eigenvalues ---    0.45083   0.45144   0.45172   0.45337   0.45558
     Eigenvalues ---    0.50194   0.50883   0.51417   0.51638   0.53272
     Eigenvalues ---    0.53749   0.57210   0.705831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-4.70883824D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.10666    0.22432   -0.26406   -0.18512    0.11820
 Iteration  1 RMS(Cart)=  0.00783738 RMS(Int)=  0.00004092
 Iteration  2 RMS(Cart)=  0.00004998 RMS(Int)=  0.00003128
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003128
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00011   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00010   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00003   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00001   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172  -0.00005   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00009   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00001   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00002   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00006   0.00000   0.00000   0.00000   4.72043
    R1        2.93637  -0.00003   0.00007  -0.00029  -0.00022   2.93615
    R2        2.07161  -0.00005  -0.00005  -0.00007  -0.00011   2.07150
    R3        2.06896   0.00007   0.00000   0.00012   0.00010   2.06906
    R4        2.07365   0.00000  -0.00001  -0.00011  -0.00012   2.07353
    R5        2.83976  -0.00010   0.00031  -0.00028   0.00005   2.83981
    R6        2.06994   0.00002  -0.00004   0.00000  -0.00003   2.06991
    R7        2.07566  -0.00001   0.00000  -0.00009  -0.00009   2.07558
    R8        2.61951  -0.00006   0.00013  -0.00018  -0.00005   2.61946
    R9        2.65255   0.00003  -0.00012   0.00005  -0.00006   2.65249
   R10        2.66298  -0.00010   0.00016  -0.00031  -0.00014   2.66284
   R11        2.03744   0.00001  -0.00001  -0.00002  -0.00003   2.03741
   R12        2.57818  -0.00002   0.00007   0.00003   0.00011   2.57830
   R13        1.91807   0.00003  -0.00003   0.00002   0.00000   1.91806
   R14        2.54546   0.00008  -0.00006   0.00016   0.00010   2.54557
   R15        2.03702  -0.00001   0.00003  -0.00002   0.00001   2.03703
   R16        3.73569  -0.00005   0.00141   0.00004   0.00147   3.73715
   R17        2.93464   0.00006   0.00011   0.00012   0.00023   2.93487
   R18        2.07420  -0.00002  -0.00002  -0.00019  -0.00021   2.07398
   R19        2.07165  -0.00004   0.00002  -0.00026  -0.00023   2.07142
   R20        2.06906   0.00001  -0.00005   0.00004  -0.00002   2.06904
   R21        2.84215  -0.00007  -0.00005  -0.00002  -0.00007   2.84208
   R22        2.07035  -0.00003  -0.00004  -0.00023  -0.00027   2.07008
   R23        2.07668  -0.00003   0.00001  -0.00020  -0.00018   2.07650
   R24        2.61957  -0.00008   0.00031  -0.00023   0.00011   2.61967
   R25        2.65448   0.00007  -0.00018   0.00007  -0.00012   2.65436
   R26        2.65890   0.00001   0.00011   0.00012   0.00024   2.65914
   R27        2.03530  -0.00004   0.00012  -0.00019  -0.00007   2.03523
   R28        2.57662  -0.00005  -0.00010  -0.00006  -0.00018   2.57644
   R29        1.91793   0.00000   0.00006  -0.00007  -0.00001   1.91793
   R30        2.54917   0.00000  -0.00007  -0.00013  -0.00021   2.54896
   R31        2.03703  -0.00001   0.00003  -0.00007  -0.00003   2.03699
   R32        3.72675   0.00003  -0.00144  -0.00012  -0.00154   3.72521
   R33        1.84572  -0.00006  -0.00007  -0.00026  -0.00032   1.84540
   R34        1.84390   0.00009   0.00005  -0.00017  -0.00012   1.84378
   R35        3.78936  -0.00009   0.00116   0.00055   0.00171   3.79107
   R36        3.74263  -0.00024   0.00097  -0.00198  -0.00102   3.74161
   R37        2.07224   0.00003  -0.00005  -0.00008  -0.00013   2.07211
   R38        2.07490   0.00003   0.00012  -0.00003   0.00008   2.07498
   R39        2.07063  -0.00002  -0.00011  -0.00002  -0.00012   2.07051
   R40        2.91402   0.00001   0.00015   0.00032   0.00047   2.91449
   R41        2.08174  -0.00008   0.00010  -0.00018  -0.00008   2.08165
   R42        2.07556  -0.00001   0.00005  -0.00023  -0.00019   2.07538
   R43        2.94397   0.00015  -0.00028   0.00049   0.00020   2.94417
   R44        2.07039  -0.00003  -0.00001  -0.00019  -0.00020   2.07019
   R45        2.07626   0.00000  -0.00005  -0.00009  -0.00014   2.07613
   R46        2.86359  -0.00023   0.00035  -0.00053  -0.00018   2.86341
   R47        2.45141   0.00057  -0.00012   0.00051   0.00040   2.45181
   R48        2.53770  -0.00024   0.00062  -0.00040   0.00022   2.53792
   R49        1.92111   0.00002   0.00006   0.00001   0.00007   1.92118
   R50        1.91660   0.00003  -0.00002  -0.00002  -0.00004   1.91656
    A1        1.93987   0.00002   0.00009   0.00003   0.00012   1.93999
    A2        1.91529  -0.00003  -0.00021  -0.00021  -0.00041   1.91488
    A3        1.95228   0.00004   0.00030   0.00009   0.00039   1.95266
    A4        1.88492   0.00000  -0.00008  -0.00001  -0.00008   1.88484
    A5        1.89128  -0.00001  -0.00007   0.00008   0.00000   1.89128
    A6        1.87791  -0.00001  -0.00005   0.00001  -0.00003   1.87788
    A7        1.96557   0.00005   0.00050   0.00005   0.00058   1.96615
    A8        1.90889   0.00001  -0.00020  -0.00013  -0.00034   1.90855
    A9        1.91447   0.00001  -0.00005   0.00033   0.00026   1.91474
   A10        1.89442  -0.00003  -0.00012  -0.00012  -0.00025   1.89417
   A11        1.91898  -0.00004  -0.00019  -0.00012  -0.00032   1.91866
   A12        1.85827   0.00000   0.00003  -0.00001   0.00003   1.85830
   A13        2.29938  -0.00011   0.00024  -0.00063  -0.00040   2.29898
   A14        2.15386   0.00005  -0.00011   0.00042   0.00033   2.15418
   A15        1.82836   0.00006  -0.00012   0.00027   0.00014   1.82850
   A16        1.90651  -0.00001   0.00010  -0.00018  -0.00007   1.90644
   A17        2.23632   0.00000  -0.00010   0.00008  -0.00003   2.23629
   A18        2.14027   0.00001   0.00001   0.00010   0.00011   2.14037
   A19        1.91558  -0.00005   0.00012  -0.00019  -0.00008   1.91550
   A20        2.18162   0.00004  -0.00012   0.00020   0.00008   2.18169
   A21        2.18586   0.00001   0.00001  -0.00001   0.00000   2.18586
   A22        1.90345  -0.00001   0.00004  -0.00012  -0.00008   1.90337
   A23        2.17506   0.00001   0.00008   0.00006   0.00013   2.17519
   A24        2.20467   0.00000  -0.00010   0.00006  -0.00005   2.20462
   A25        1.87084   0.00002  -0.00012   0.00022   0.00009   1.87093
   A26        2.16180   0.00014   0.00061   0.00029   0.00088   2.16268
   A27        2.25020  -0.00016  -0.00044  -0.00046  -0.00089   2.24932
   A28        1.95621   0.00000   0.00004  -0.00020  -0.00015   1.95606
   A29        1.94293   0.00000   0.00015  -0.00011   0.00003   1.94297
   A30        1.91402   0.00001  -0.00018   0.00021   0.00003   1.91405
   A31        1.88836   0.00000   0.00005  -0.00001   0.00004   1.88840
   A32        1.87451  -0.00001   0.00003   0.00008   0.00011   1.87462
   A33        1.88516  -0.00001  -0.00009   0.00005  -0.00005   1.88511
   A34        1.98249  -0.00003  -0.00013  -0.00010  -0.00022   1.98227
   A35        1.91000   0.00000   0.00007   0.00015   0.00023   1.91023
   A36        1.90999   0.00005  -0.00006  -0.00007  -0.00014   1.90985
   A37        1.88720   0.00003   0.00011   0.00035   0.00046   1.88766
   A38        1.91407  -0.00003  -0.00004  -0.00026  -0.00030   1.91376
   A39        1.85572  -0.00001   0.00007  -0.00007  -0.00001   1.85571
   A40        2.30058   0.00012   0.00036   0.00077   0.00116   2.30174
   A41        2.15362  -0.00017  -0.00053  -0.00071  -0.00128   2.15234
   A42        1.82883   0.00005   0.00016  -0.00003   0.00013   1.82896
   A43        1.90701  -0.00005  -0.00029  -0.00008  -0.00038   1.90663
   A44        2.24022   0.00005   0.00021   0.00032   0.00053   2.24075
   A45        2.13587   0.00000   0.00012  -0.00021  -0.00009   2.13578
   A46        1.91446  -0.00003  -0.00003   0.00014   0.00011   1.91457
   A47        2.18359   0.00000   0.00019  -0.00022  -0.00003   2.18356
   A48        2.18512   0.00003  -0.00016   0.00009  -0.00007   2.18505
   A49        1.90344  -0.00002   0.00007  -0.00020  -0.00012   1.90331
   A50        2.17841   0.00004  -0.00014   0.00034   0.00020   2.17860
   A51        2.20134  -0.00002   0.00007  -0.00014  -0.00007   2.20127
   A52        1.87102   0.00005   0.00010   0.00017   0.00026   1.87128
   A53        2.23944  -0.00003  -0.00012  -0.00026  -0.00030   2.23914
   A54        2.17103  -0.00001   0.00003   0.00017   0.00014   2.17118
   A55        1.98089   0.00000   0.00024   0.00007   0.00034   1.98123
   A56        2.08085   0.00012   0.00185   0.00274   0.00461   2.08546
   A57        2.20772  -0.00011  -0.00148  -0.00228  -0.00374   2.20398
   A58        1.67279  -0.00001   0.00113   0.00079   0.00198   1.67477
   A59        1.56671   0.00005  -0.00200  -0.00229  -0.00448   1.56223
   A60        2.91779  -0.00010  -0.00263   0.00068  -0.00191   2.91588
   A61        2.87044  -0.00011   0.00061   0.00138   0.00198   2.87242
   A62        1.62976   0.00014   0.00132   0.00093   0.00230   1.63206
   A63        1.45940  -0.00015   0.00003  -0.00031  -0.00039   1.45901
   A64        1.88179  -0.00001   0.00030  -0.00008   0.00021   1.88201
   A65        1.87358   0.00002   0.00013   0.00011   0.00023   1.87381
   A66        1.94055   0.00003  -0.00026   0.00031   0.00005   1.94061
   A67        1.88557   0.00006  -0.00022   0.00035   0.00012   1.88570
   A68        1.94777  -0.00002   0.00001  -0.00029  -0.00028   1.94749
   A69        1.93176  -0.00007   0.00006  -0.00036  -0.00030   1.93145
   A70        1.91317   0.00009  -0.00092   0.00096   0.00004   1.91321
   A71        1.91385   0.00003   0.00008  -0.00011  -0.00003   1.91382
   A72        1.94926  -0.00008  -0.00014   0.00007  -0.00008   1.94918
   A73        1.86179   0.00000  -0.00001   0.00014   0.00012   1.86191
   A74        1.91295  -0.00004   0.00026  -0.00045  -0.00019   1.91276
   A75        1.91076   0.00000   0.00075  -0.00060   0.00015   1.91091
   A76        1.90936   0.00006   0.00065   0.00025   0.00090   1.91026
   A77        1.90858   0.00000  -0.00036  -0.00041  -0.00077   1.90781
   A78        1.96316  -0.00025  -0.00002  -0.00154  -0.00155   1.96161
   A79        1.87020  -0.00001  -0.00039   0.00056   0.00018   1.87038
   A80        1.92451   0.00010  -0.00032   0.00050   0.00018   1.92469
   A81        1.88554   0.00011   0.00040   0.00073   0.00113   1.88667
   A82        2.13489  -0.00044   0.00104  -0.00130  -0.00026   2.13463
   A83        2.08015   0.00034  -0.00114   0.00153   0.00039   2.08054
   A84        2.06785   0.00010   0.00007  -0.00019  -0.00012   2.06773
   A85        2.10201  -0.00006  -0.00040  -0.00032  -0.00073   2.10128
   A86        2.12283   0.00003   0.00054   0.00019   0.00073   2.12357
   A87        2.05825   0.00003  -0.00012   0.00011  -0.00001   2.05824
   A88        2.75224  -0.00005  -0.00136  -0.00179  -0.00327   2.74897
   A89        2.38293   0.00035  -0.00047   0.00067   0.00022   2.38315
    D1       -1.04479  -0.00001   0.00145  -0.00053   0.00093  -1.04386
    D2        1.06313  -0.00001   0.00149  -0.00074   0.00076   1.06389
    D3        3.09515   0.00000   0.00139  -0.00064   0.00075   3.09590
    D4       -3.12854  -0.00001   0.00163  -0.00041   0.00122  -3.12732
    D5       -1.02062   0.00000   0.00167  -0.00062   0.00105  -1.01957
    D6        1.01140   0.00000   0.00157  -0.00052   0.00104   1.01244
    D7        1.07179   0.00001   0.00163  -0.00034   0.00128   1.07307
    D8       -3.10348   0.00001   0.00167  -0.00055   0.00111  -3.10237
    D9       -1.07146   0.00002   0.00157  -0.00046   0.00110  -1.07036
   D10        1.72588   0.00003  -0.00176  -0.00623  -0.00799   1.71789
   D11       -1.34542  -0.00003  -0.00187  -0.00749  -0.00937  -1.35479
   D12       -0.39031   0.00000  -0.00175  -0.00601  -0.00777  -0.39807
   D13        2.82158  -0.00005  -0.00186  -0.00727  -0.00914   2.81244
   D14       -2.41659   0.00005  -0.00162  -0.00587  -0.00748  -2.42407
   D15        0.79530  -0.00001  -0.00173  -0.00712  -0.00886   0.78644
   D16       -3.07439  -0.00004  -0.00111  -0.00050  -0.00163  -3.07602
   D17        0.05334  -0.00002  -0.00001  -0.00066  -0.00067   0.05268
   D18        0.00654   0.00001  -0.00102   0.00059  -0.00044   0.00610
   D19        3.13427   0.00003   0.00008   0.00044   0.00053   3.13480
   D20        3.08416   0.00001   0.00163   0.00044   0.00208   3.08624
   D21       -0.07389   0.00000   0.00170   0.00022   0.00192  -0.07196
   D22       -0.00322  -0.00003   0.00153  -0.00050   0.00104  -0.00218
   D23        3.12192  -0.00004   0.00160  -0.00072   0.00089   3.12281
   D24       -0.00762   0.00002   0.00017  -0.00049  -0.00031  -0.00793
   D25        3.10823   0.00005   0.00171   0.00117   0.00290   3.11113
   D26       -3.13626   0.00000  -0.00087  -0.00034  -0.00121  -3.13747
   D27       -0.02042   0.00003   0.00067   0.00131   0.00200  -0.01842
   D28       -0.00146   0.00005  -0.00149   0.00021  -0.00128  -0.00274
   D29        3.13779  -0.00001   0.00063   0.00042   0.00104   3.13884
   D30       -3.12655   0.00005  -0.00156   0.00043  -0.00113  -3.12767
   D31        0.01270  -0.00001   0.00056   0.00063   0.00120   0.01390
   D32        0.00548  -0.00004   0.00081   0.00017   0.00097   0.00645
   D33       -3.10862  -0.00008  -0.00087  -0.00162  -0.00250  -3.11112
   D34       -3.13372   0.00002  -0.00136  -0.00004  -0.00141  -3.13512
   D35        0.03536  -0.00002  -0.00304  -0.00183  -0.00487   0.03050
   D36       -2.23816  -0.00010  -0.00062   0.00258   0.00194  -2.23621
   D37        1.15676  -0.00001  -0.00094   0.00169   0.00081   1.15757
   D38        0.13148   0.00025   0.00395   0.01687   0.02072   0.15220
   D39        0.87181  -0.00006   0.00129   0.00463   0.00591   0.87772
   D40       -2.01646   0.00004   0.00097   0.00374   0.00478  -2.01168
   D41       -3.04174   0.00029   0.00586   0.01892   0.02469  -3.01705
   D42       -1.08168   0.00000  -0.00025   0.00077   0.00053  -1.08115
   D43        3.09076  -0.00001  -0.00037   0.00028  -0.00008   3.09067
   D44        1.06373  -0.00002  -0.00045   0.00032  -0.00013   1.06360
   D45        1.03608   0.00001  -0.00005   0.00054   0.00049   1.03657
   D46       -1.07468   0.00000  -0.00016   0.00004  -0.00012  -1.07480
   D47       -3.10170  -0.00001  -0.00025   0.00008  -0.00016  -3.10187
   D48        3.12124   0.00001  -0.00019   0.00066   0.00047   3.12171
   D49        1.01049   0.00000  -0.00030   0.00017  -0.00015   1.01034
   D50       -1.01654  -0.00001  -0.00039   0.00021  -0.00019  -1.01673
   D51       -1.92592  -0.00001   0.00548   0.00097   0.00643  -1.91949
   D52        1.19388   0.00004   0.00422   0.00287   0.00708   1.20096
   D53        0.19758  -0.00001   0.00557   0.00135   0.00691   0.20450
   D54       -2.96580   0.00004   0.00431   0.00325   0.00756  -2.95824
   D55        2.21410  -0.00002   0.00568   0.00132   0.00700   2.22110
   D56       -0.94928   0.00002   0.00443   0.00322   0.00764  -0.94164
   D57        3.12680  -0.00004  -0.00177  -0.00102  -0.00278   3.12402
   D58       -0.02920   0.00002   0.00152   0.00166   0.00318  -0.02601
   D59        0.00403  -0.00008  -0.00068  -0.00265  -0.00332   0.00070
   D60        3.13121  -0.00002   0.00261   0.00003   0.00264   3.13385
   D61       -3.13069  -0.00003   0.00144  -0.00119   0.00025  -3.13044
   D62        0.00426   0.00000   0.00214   0.00000   0.00214   0.00640
   D63       -0.00589   0.00001   0.00047   0.00029   0.00077  -0.00513
   D64        3.12905   0.00003   0.00117   0.00148   0.00265   3.13171
   D65       -0.00079   0.00012   0.00065   0.00409   0.00473   0.00394
   D66       -3.08144   0.00004   0.00028   0.00266   0.00293  -3.07851
   D67       -3.12900   0.00006  -0.00241   0.00160  -0.00081  -3.12981
   D68        0.07353  -0.00002  -0.00277   0.00017  -0.00261   0.07092
   D69        0.00564   0.00006  -0.00008   0.00227   0.00219   0.00782
   D70       -3.13670   0.00001   0.00069   0.00072   0.00142  -3.13528
   D71       -3.12930   0.00004  -0.00079   0.00108   0.00029  -3.12900
   D72        0.01155  -0.00001  -0.00001  -0.00046  -0.00047   0.01107
   D73       -0.00296  -0.00011  -0.00034  -0.00385  -0.00419  -0.00715
   D74        3.08068  -0.00004   0.00001  -0.00251  -0.00250   3.07819
   D75        3.13939  -0.00006  -0.00113  -0.00228  -0.00341   3.13598
   D76       -0.06015   0.00002  -0.00078  -0.00094  -0.00172  -0.06187
   D77        0.55188   0.00007   0.00550  -0.00177   0.00384   0.55571
   D78        2.48324   0.00009   0.00230  -0.00583  -0.00355   2.47969
   D79       -2.43400   0.00008   0.00673  -0.00454   0.00209  -2.43191
   D80       -2.51915  -0.00003   0.00507  -0.00343   0.00175  -2.51740
   D81       -0.58779  -0.00001   0.00187  -0.00749  -0.00563  -0.59342
   D82        0.77815  -0.00001   0.00631  -0.00619   0.00001   0.77816
   D83       -3.09196   0.00007   0.00243   0.00332   0.00566  -3.08630
   D84        1.24635   0.00005   0.00528   0.00703   0.01228   1.25863
   D85       -0.14246   0.00001   0.00062   0.00569   0.00643  -0.13603
   D86        0.23904   0.00002  -0.00245  -0.00038  -0.00292   0.23612
   D87       -1.70585   0.00000   0.00040   0.00334   0.00371  -1.70213
   D88       -3.09465  -0.00004  -0.00426   0.00199  -0.00215  -3.09679
   D89       -0.34491  -0.00013  -0.00279  -0.00379  -0.00674  -0.35165
   D90        2.81991   0.00004  -0.00300   0.00077  -0.00231   2.81760
   D91        1.45008  -0.00006   0.00127  -0.00146  -0.00020   1.44988
   D92       -1.66829   0.00011   0.00107   0.00310   0.00424  -1.66406
   D93       -1.96134  -0.00016   0.00200  -0.00006   0.00194  -1.95940
   D94        1.20347   0.00001   0.00179   0.00451   0.00637   1.20984
   D95        3.10762   0.00004  -0.00164   0.00213   0.00049   3.10811
   D96        1.06924  -0.00003  -0.00113   0.00148   0.00034   1.06958
   D97       -1.05201   0.00000  -0.00204   0.00226   0.00022  -1.05179
   D98       -1.07374   0.00004  -0.00143   0.00203   0.00061  -1.07314
   D99       -3.11212  -0.00004  -0.00092   0.00138   0.00046  -3.11166
   D100       1.04981   0.00000  -0.00183   0.00217   0.00034   1.05015
   D101       1.02688   0.00004  -0.00167   0.00203   0.00036   1.02724
   D102      -1.01150  -0.00003  -0.00116   0.00138   0.00022  -1.01129
   D103      -3.13276   0.00001  -0.00207   0.00217   0.00010  -3.13266
   D104       1.01642   0.00000   0.00110   0.00560   0.00670   1.02312
   D105      -1.02687  -0.00002   0.00140   0.00501   0.00641  -1.02046
   D106      -3.12179   0.00000   0.00114   0.00536   0.00651  -3.11528
   D107       3.14010   0.00004   0.00002   0.00654   0.00656  -3.13652
   D108       1.09681   0.00002   0.00032   0.00595   0.00627   1.10308
   D109      -0.99811   0.00004   0.00007   0.00631   0.00637  -0.99173
   D110      -1.10662   0.00001   0.00058   0.00610   0.00668  -1.09993
   D111       3.13328  -0.00001   0.00088   0.00551   0.00640   3.13968
   D112       1.03836   0.00001   0.00063   0.00587   0.00650   1.04486
   D113       1.09316  -0.00001   0.00124   0.00359   0.00481   1.09796
   D114      -2.02172   0.00001   0.00245   0.00203   0.00450  -2.01722
   D115      -3.05358  -0.00004   0.00184   0.00320   0.00501  -3.04857
   D116       0.11472  -0.00001   0.00305   0.00164   0.00471   0.11943
   D117      -1.01505   0.00007   0.00143   0.00457   0.00598  -1.00907
   D118       2.15326   0.00010   0.00264   0.00301   0.00567   2.15893
   D119       3.12057  -0.00003  -0.00051  -0.00149  -0.00202   3.11855
   D120      -0.00620  -0.00002  -0.00187   0.00059  -0.00130  -0.00751
   D121       0.00466   0.00000   0.00065  -0.00298  -0.00231   0.00235
   D122      -3.12211   0.00001  -0.00071  -0.00090  -0.00159  -3.12371
         Item               Value     Threshold  Converged?
 Maximum Force            0.000573     0.000450     NO 
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.036211     0.001800     NO 
 RMS     Displacement     0.007846     0.001200     NO 
 Predicted change in Energy=-1.233979D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.150446    2.773775    0.371150
      3          6           0       -2.899800    2.061459   -0.061041
      4          6           0       -2.577205    0.714445   -0.115096
      5          7           0       -1.725272    2.726338   -0.446559
      6          6           0       -0.746402    1.814672   -0.715260
      7          7           0       -1.233881    0.574664   -0.517015
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.226838    1.114409    3.066670
     10          6           0        2.604780    0.311050    1.957809
     11          6           0        1.293910    0.195125    1.521997
     12          7           0        3.344356   -0.512411    1.092988
     13          6           0        2.508472   -1.096616    0.188086
     14          7           0        1.247038   -0.679269    0.420487
     15          1           0       -3.894529    2.490711    2.538953
     16          1           0       -5.000435    3.803503    2.096800
     17          1           0       -3.253932    4.040438    1.946140
     18          1           0       -4.992810    2.078342    0.290017
     19          1           0       -4.364725    3.603965   -0.315318
     20          1           0       -3.206465   -0.130500    0.114043
     21          1           0       -1.626099    3.733213   -0.527680
     22          1           0        0.252468    2.064484   -1.034356
     23          1           0        4.964941    1.934301    1.969211
     24          1           0        3.534073    2.987711    1.949523
     25          1           0        4.514525    2.838706    3.418855
     26          1           0        2.421370    1.509378    3.695327
     27          1           0        3.825482    0.454697    3.709978
     28          1           0        0.411695    0.664652    1.923450
     29          1           0        4.349375   -0.647936    1.133444
     30          1           0        2.819389   -1.779947   -0.585425
     31          8           0       -1.525220   -1.642211   -2.210591
     32          1           0       -1.454445   -2.524039   -2.624122
     33          1           0       -2.110049   -1.030399   -2.696005
     34         29           0       -0.308779   -1.164811   -0.688424
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.808044   -4.482447    3.073779
     37          1           0       -2.454466   -2.744914    3.110389
     38          1           0       -3.942250   -3.340276    2.346556
     39          6           0       -2.150182   -3.678223    1.144039
     40          1           0       -2.265593   -2.743051    0.573447
     41          1           0       -2.617565   -4.472041    0.546093
     42          6           0       -0.635750   -3.992212    1.331731
     43          1           0       -0.523709   -4.925189    1.894857
     44          1           0       -0.170787   -3.195502    1.928449
     45          6           0        0.102711   -4.083648    0.011770
     46          8           0        0.208929   -3.072944   -0.794794
     47          7           0        0.643464   -5.256450   -0.356739
     48          1           0        1.125505   -5.343293   -1.247616
     49          1           0        0.575757   -6.081539    0.229131
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553746   0.000000
     3  C    2.543807   1.502764   0.000000
     4  C    3.564259   2.636733   1.386159   0.000000
     5  N    3.312150   2.559759   1.403639   2.209835   0.000000
     6  C    4.437216   3.699686   2.264073   2.218679   1.364375
     7  N    4.578801   3.759160   2.278982   1.409113   2.208196
     8  C    8.270346   8.562124   7.490163   7.375040   6.582174
     9  C    7.711943   8.027680   6.943714   6.631027   6.282076
    10  C    7.310529   7.363123   6.118830   5.595769   5.510349
    11  C    6.202268   6.133098   4.855555   4.235009   4.404283
    12  N    8.365892   8.215359   6.851720   6.166808   6.209736
    13  C    8.078252   7.704196   6.267767   5.407030   5.739541
    14  N    6.786946   6.407713   4.993969   4.105377   4.602668
    15  H    1.096190   2.201133   2.816684   3.454625   3.697902
    16  H    1.094902   2.181900   3.479032   4.506307   4.284350
    17  H    1.097264   2.211055   2.840870   3.971005   3.128685
    18  H    2.177568   1.095348   2.122314   2.803475   3.411634
    19  H    2.184352   1.098348   2.142425   3.403621   2.784630
    20  H    3.935697   3.064640   2.220222   1.078149   3.266456
    21  H    3.415001   2.846181   2.152865   3.191832   1.014995
    22  H    5.324617   4.675916   3.299113   3.267215   2.166798
    23  H    9.131985   9.292405   8.123561   7.919366   7.156970
    24  H    7.603852   7.847858   6.804045   6.839453   5.785347
    25  H    8.735558   9.185556   8.227150   8.203287   7.340920
    26  H    6.982651   7.472457   6.536814   6.335376   5.985887
    27  H    8.596310   8.952169   7.876019   7.462778   7.297124
    28  H    5.197072   5.260339   4.105517   3.618242   3.799225
    29  H    9.321020   9.194354   7.830590   7.168852   7.126252
    30  H    8.891651   8.380335   6.909450   5.963760   6.401549
    31  O    6.873454   5.749620   4.497467   3.324395   4.715512
    32  H    7.786329   6.656344   5.448416   4.247775   5.690483
    33  H    6.564495   5.295508   4.138397   3.150208   4.395581
    34  Cu   6.357757   5.602996   4.185190   3.001011   4.148010
    35  C    6.993311   6.793896   6.169194   5.012018   7.029602
    36  H    7.988268   7.858690   7.256599   6.101631   8.095168
    37  H    6.392532   6.390283   5.775597   4.731383   6.566445
    38  H    6.669309   6.428623   6.005162   4.935974   7.037065
    39  C    7.275031   6.799022   5.912537   4.589478   6.612787
    40  H    6.435225   5.833435   4.887547   3.539135   5.589863
    41  H    8.015837   7.408251   6.567716   5.228618   7.321080
    42  C    8.079273   7.684685   6.611556   5.292937   7.034791
    43  H    8.961330   8.645748   7.634435   6.329473   8.091467
    44  H    7.579197   7.341331   6.248297   5.025397   6.566983
    45  C    8.676117   8.077299   6.839789   5.497249   7.065939
    46  O    8.113646   7.385641   6.046874   4.750668   6.123240
    47  N   10.012914   9.380614   8.135967   6.788424   8.327297
    48  H   10.545517   9.815440   8.511251   7.189497   8.595788
    49  H   10.593527  10.038614   8.858449   7.499671   9.128526
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347055   0.000000
     8  C    5.880041   6.402940   0.000000
     9  C    5.529918   5.747359   1.553067   0.000000
    10  C    4.542752   4.574883   2.557799   1.503966   0.000000
    11  C    3.433821   3.269762   3.660789   2.639565   1.386272
    12  N    5.041763   4.973338   3.253757   2.560424   1.404627
    13  C    4.459354   4.158792   4.434020   3.700124   2.263342
    14  N    3.388727   2.933635   4.647294   3.760209   2.277620
    15  H    4.577951   4.482101   8.009182   7.272315   6.879656
    16  H    5.473566   5.607527   9.249554   8.709759   8.369937
    17  H    4.280746   4.707370   7.596883   7.198445   6.944996
    18  H    4.371737   4.128183   9.386604   8.729351   7.976729
    19  H    4.056326   4.361139   9.048479   8.675688   8.036441
    20  H    3.243971   2.187825   8.087160   7.187155   6.112692
    21  H    2.118927   3.182826   6.676117   6.582437   5.982407
    22  H    1.077947   2.167127   5.280836   5.154409   4.190579
    23  H    6.311904   6.815814   1.097504   2.213061   2.864513
    24  H    5.176829   5.885575   1.096149   2.202651   2.833402
    25  H    6.768818   7.325375   1.094889   2.180682   3.488671
    26  H    5.438865   5.654942   2.178282   1.095440   2.118631
    27  H    6.506488   6.593862   2.180514   1.098836   2.140291
    28  H    3.102664   2.944807   4.090651   3.071524   2.221674
    29  H    5.953914   5.949076   3.273192   2.846632   2.154726
    30  H    5.064880   4.688056   5.303178   4.677725   3.299450
    31  O    3.846117   2.804927   8.366888   7.617775   6.184471
    32  H    4.792651   3.753733   9.002129   8.218140   6.746046
    33  H    3.725227   2.844626   8.796421   8.141927   6.759222
    34  Cu   3.011570   1.977616   6.483091   5.638808   4.203515
    35  C    6.608212   5.368577   9.108031   7.704955   6.728629
    36  H    7.632883   6.398919   9.693964   8.230714   7.315850
    37  H    6.192164   5.066309   8.290840   6.868296   6.021904
    38  H    6.794237   5.555363   9.827713   8.471045   7.506458
    39  C    5.966531   4.656796   8.764259   7.455077   6.259887
    40  H    4.974088   3.641534   8.362631   7.159815   5.913081
    41  H    6.679448   5.339852   9.748827   8.468694   7.221066
    42  C    6.158110   4.963061   7.967779   6.633789   5.423197
    43  H    7.231046   6.047301   8.599509   7.205309   6.099968
    44  H    5.694065   4.617858   6.985882   5.604884   4.472196
    45  C    6.003311   4.875034   7.947852   6.790609   5.418559
    46  O    4.980740   3.932417   7.432226   6.446130   4.976780
    47  N    7.215334   6.127969   8.801091   7.679934   6.340422
    48  H    7.417810   6.412698   9.036669   8.045531   6.665928
    49  H    8.061646   6.938052   9.379989   8.176889   6.926071
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211105   0.000000
    13  C    2.218801   1.363394   0.000000
    14  N    1.407156   2.208810   1.348853   0.000000
    15  H    5.764010   7.969379   7.706745   6.400967   0.000000
    16  H    7.278019   9.448295   9.167227   7.869955   1.772555
    17  H    5.970694   8.061867   7.917410   6.697909   1.778608
    18  H    6.677359   8.767273   8.146163   6.823279   2.536529
    19  H    6.856826   8.851994   8.342045   7.097844   3.099561
    20  H    4.726705   6.634564   5.796496   4.497637   3.636532
    21  H    5.024509   6.734783   6.397988   5.350134   4.011711
    22  H    3.333774   4.552554   4.071421   3.260969   5.490701
    23  H    4.086710   3.062754   4.288718   4.801260   8.895190
    24  H    3.605502   3.608393   4.564673   4.584237   7.468506
    25  H    4.578094   4.243693   5.472556   5.660638   8.462123
    26  H    2.778811   3.422237   4.370301   4.110208   6.495444
    27  H    3.356113   2.831152   4.067531   4.330705   8.069400
    28  H    1.076997   3.267361   3.241917   2.182389   4.717722
    29  H    3.193367   1.014922   2.117531   3.183360   8.932442
    30  H    3.266379   2.167789   1.077929   2.166943   8.548506
    31  O    5.025487   5.991899   4.724616   3.941477   6.727023
    32  H    5.669005   6.394689   5.064659   4.468874   7.599939
    33  H    5.557013   6.661479   5.445466   4.594110   6.556475
    34  Cu   3.050246   4.116363   2.951241   1.971294   6.052802
    35  C    5.691847   7.066075   6.354317   5.439058   6.127690
    36  H    6.411999   7.585298   6.932274   6.160179   7.077529
    37  H    5.021667   6.533017   5.990617   5.020318   5.460045
    38  H    6.371525   7.915989   7.162738   6.141613   5.834355
    39  C    5.196869   6.341523   5.411247   4.588938   6.560814
    40  H    4.711973   6.059472   5.064677   4.076907   5.823135
    41  H    6.167209   7.177902   6.148002   5.416277   7.354049
    42  C    4.614496   5.292188   4.424763   3.918015   7.355631
    43  H    5.446134   5.922629   5.173506   4.830853   8.171466
    44  H    3.715762   4.500356   3.822645   3.258159   6.824367
    45  C    4.691230   4.942775   3.839418   3.614737   8.098566
    46  O    4.150299   4.466648   3.187448   2.878238   7.675056
    47  N    5.802793   5.648224   4.591221   4.681770   9.433818
    48  H    6.194610   5.808541   4.691280   4.954842  10.045420
    49  H    6.448547   6.279059   5.346638   5.447179   9.939930
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768929   0.000000
    18  H    2.498140   3.101009   0.000000
    19  H    2.502450   2.557061   1.757398   0.000000
    20  H    4.756683   4.555827   2.846222   3.933465   0.000000
    21  H    4.275393   2.977250   3.839527   2.749887   4.223464
    22  H    6.357776   5.008253   5.409907   4.919907   4.254527
    23  H   10.139966   8.484470  10.099368   9.749334   8.630002
    24  H    8.574675   6.869153   8.734337   8.240163   7.650300
    25  H    9.654695   7.997623  10.037788   9.662854   8.907954
    26  H    7.931046   6.455615   8.178625   8.156203   6.869303
    27  H    9.576725   8.129377   9.596594   9.654034   7.919690
    28  H    6.258880   4.983298   5.820248   6.038694   4.122779
    29  H   10.400111   8.969482   9.768335   9.803729   7.641834
    30  H    9.975916   8.784699   8.756897   8.981701   6.286561
    31  O    7.764441   7.249783   5.667427   6.259170   3.242804
    32  H    8.654418   8.198647   6.495702   7.166083   4.036849
    33  H    7.395399   6.969316   5.185644   5.677021   3.147748
    34  Cu   7.379245   6.535248   5.780617   6.271453   3.179676
    35  C    7.666045   7.621668   6.406835   7.831458   4.182949
    36  H    8.626589   8.608714   7.454293   8.905015   5.278088
    37  H    7.098668   6.930774   6.136895   7.462762   4.047067
    38  H    7.226044   7.423547   5.890199   7.448929   3.978461
    39  C    8.062749   7.838326   6.476722   7.750109   3.842260
    40  H    7.256537   6.991196   5.546518   6.743950   2.814553
    41  H    8.750280   8.650283   6.972437   8.307615   4.402550
    42  C    8.967105   8.470882   7.544585   8.620901   4.796265
    43  H    9.811826   9.372258   8.461549   9.611698   5.775597
    44  H    8.505288   7.865426   7.331425   8.297973   4.679919
    45  C    9.622713   9.000534   8.000742   8.897436   5.156402
    46  O    9.098589   8.372833   7.400719   8.107362   4.598791
    47  N   10.952452  10.340458   9.272812  10.177948   6.427982
    48  H   11.505483  10.836695   9.740573  10.538749   6.913269
    49  H   11.502007  10.957603   9.879084  10.886403   7.052185
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563277   0.000000
    23  H    7.274088   5.589791   0.000000
    24  H    5.772321   4.530432   1.776920   0.000000
    25  H    7.354083   6.212538   1.767000   1.772688   0.000000
    26  H    6.257893   5.232798   3.103190   2.543896   2.494964
    27  H    7.643700   6.153580   2.553011   3.098432   2.498606
    28  H    4.424557   3.276202   4.727172   3.891854   4.878110
    29  H    7.593424   5.370402   2.783052   3.814267   4.172176
    30  H    7.082417   4.644381   4.992514   5.446770   6.343477
    31  O    5.633609   4.275897   8.507901   8.021171   9.394030
    32  H    6.601344   5.147374   9.065540   8.728284  10.045158
    33  H    5.256219   4.233304   8.978261   8.341598   9.810528
    34  Cu   5.074624   3.295908   6.669306   6.242573   7.494140
    35  C    7.987160   7.336252   9.585869   9.175043   9.815123
    36  H    9.047905   8.312991  10.139725   9.863553  10.360423
    37  H    7.475819   6.901936   8.845617   8.370974   8.935255
    38  H    7.978724   7.631360  10.358649   9.802881  10.528375
    39  C    7.615687   6.595211   9.099797   8.797400   9.594971
    40  H    6.600260   5.660217   8.723898   8.268697   9.231595
    41  H    8.334398   7.311708  10.028005   9.770373  10.609736
    42  C    8.007521   6.562840   8.179099   8.154043   8.805841
    43  H    9.058249   7.618285   8.785409   8.892838   9.380001
    44  H    7.493837   6.051843   7.258942   7.208228   7.783644
    45  C    8.023909   6.238296   7.980511   8.095261   8.887705
    46  O    7.054250   5.143194   7.438539   7.437701   8.440414
    47  N    9.273305   7.362616   8.705866   9.035522   9.735079
    48  H    9.511708   7.462093   8.834739   9.242756  10.010320
    49  H   10.087135   8.249764   9.303037   9.693435  10.259580
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756160   0.000000
    28  H    2.809253   3.858718   0.000000
    29  H    3.864512   2.851104   4.225201   0.000000
    30  H    5.413217   4.945336   4.250590   2.564530   0.000000
    31  O    7.770969   8.251071   5.115032   6.832424   4.640664
    32  H    8.439540   8.767630   5.859236   7.164034   4.793288
    33  H    8.236100   8.858479   5.529173   7.518983   5.414400
    34  Cu   5.815692   6.249869   3.269236   5.028395   3.189739
    35  C    7.425167   7.903025   5.378774   7.907527   6.716141
    36  H    7.977159   8.293600   6.179208   8.348474   7.236110
    37  H    6.497302   7.073525   4.609647   7.389038   6.511816
    38  H    8.113815   8.752051   5.930877   8.801783   7.533319
    39  C    7.370167   7.705429   5.102084   7.171261   5.593847
    40  H    7.056693   7.560728   4.539033   6.961386   5.303546
    41  H    8.431247   8.706077   6.120388   7.969129   6.171562
    42  C    6.723099   6.733026   4.809746   6.006243   4.528530
    43  H    7.301975   7.152153   5.667638   6.528521   5.217341
    44  H    5.654824   5.698066   3.903857   5.249189   4.155058
    45  C    7.087081   6.937747   5.127996   5.576416   3.611650
    46  O    6.786292   6.768801   4.625969   5.171271   2.920646
    47  N    8.084344   7.699391   6.349207   6.098591   4.107678
    48  H    8.548161   8.092237   6.830856   6.173261   4.000646
    49  H    8.546510   8.086989   6.957639   6.676976   4.919459
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976544   0.000000
    33  H    0.975687   1.632772   0.000000
    34  Cu   2.006149   2.628114   2.700559   0.000000
    35  C    5.258056   5.414651   5.824504   4.738334   0.000000
    36  H    6.134912   6.175247   6.759751   5.604214   1.096514
    37  H    5.512920   5.825243   6.064025   4.640225   1.098033
    38  H    5.430751   5.618101   5.841225   5.210170   1.095666
    39  C    3.973596   4.001903   4.664602   3.614682   1.542283
    40  H    3.083970   3.306113   3.694142   2.812879   2.175529
    41  H    4.098837   3.898439   4.755384   4.218093   2.173508
    42  C    4.343007   4.298206   5.212346   3.490292   2.565403
    43  H    5.351231   5.201246   6.225904   4.567273   2.791405
    44  H    4.623727   4.777504   5.462049   3.315233   2.789266
    45  C    3.680987   3.435847   4.642271   3.029721   3.917657
    46  O    2.656831   2.532697   3.628257   1.979977   4.538752
    47  N    4.604637   4.124114   5.559992   4.214059   4.843023
    48  H    4.653136   4.061909   5.582803   4.453042   5.767647
    49  H    5.483976   4.991852   6.425262   5.079226   4.845044
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773522   0.000000
    38  H    1.766304   1.775218   0.000000
    39  C    2.191679   2.197769   2.184437   0.000000
    40  H    3.093770   2.543964   2.512324   1.101563   0.000000
    41  H    2.534874   3.095995   2.505464   1.098241   1.764665
    42  C    2.827353   2.833215   3.519636   1.557987   2.189015
    43  H    2.608460   3.155779   3.795050   2.182674   3.089015
    44  H    3.150101   2.610594   3.797329   2.183191   2.535538
    45  C    4.243517   4.234714   4.729222   2.553807   2.778767
    46  O    5.104379   4.738326   5.212661   3.113012   2.846783
    47  N    4.927519   5.284502   5.657588   3.542258   3.955381
    48  H    5.906634   6.209668   6.527809   4.384358   4.645114
    49  H    4.700982   5.349483   5.693013   3.747496   4.397423
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185191   0.000000
    43  H    2.531549   1.095495   0.000000
    44  H    3.086614   1.098639   1.765644   0.000000
    45  C    2.799331   1.515250   2.155600   2.130085   0.000000
    46  O    3.427029   2.465897   3.346908   2.752318   1.297440
    47  N    3.473430   2.466905   2.557677   3.183174   1.343011
    48  H    4.241114   3.403009   3.573493   4.047316   2.053988
    49  H    3.590022   2.654951   2.306646   3.431358   2.064604
                   46         47         48         49
    46  O    0.000000
    47  N    2.269012   0.000000
    48  H    2.489909   1.016645   0.000000
    49  H    3.199162   1.014199   1.740119   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.215432    1.238997    1.651073
      2          6           0        4.726839    1.947572    0.357503
      3          6           0        3.522662    1.282337   -0.247244
      4          6           0        2.170249    1.576407   -0.170179
      5          7           0        3.589199    0.099327   -0.999750
      6          6           0        2.331272   -0.294279   -1.352188
      7          7           0        1.439959    0.585272   -0.855691
      8          6           0        0.724717   -5.619041    0.555892
      9          6           0        0.079211   -4.509432    1.430024
     10          6           0       -0.404542   -3.325516    0.638671
     11          6           0        0.054173   -2.020190    0.552327
     12          7           0       -1.497787   -3.380401   -0.241544
     13          6           0       -1.683974   -2.159777   -0.819692
     14          7           0       -0.746344   -1.306654   -0.358786
     15          1           0        4.432274    1.231755    2.418043
     16          1           0        6.082397    1.769689    2.057947
     17          1           0        5.520927    0.202732    1.459194
     18          1           0        4.471104    2.987462    0.587754
     19          1           0        5.543224    1.982785   -0.376419
     20          1           0        1.696852    2.406283    0.329427
     21          1           0        4.446220   -0.380681   -1.255331
     22          1           0        2.104960   -1.172092   -1.935453
     23          1           0        0.012992   -6.043472   -0.163707
     24          1           0        1.587534   -5.236084   -0.001273
     25          1           0        1.070985   -6.437337    1.195636
     26          1           0        0.809166   -4.153404    2.165142
     27          1           0       -0.754902   -4.935691    2.004478
     28          1           0        0.877260   -1.564530    1.076564
     29          1           0       -2.060580   -4.205360   -0.422581
     30          1           0       -2.459704   -1.927534   -1.531196
     31          8           0       -0.477100    2.233493   -2.070543
     32          1           0       -1.313210    2.654200   -2.349046
     33          1           0        0.313205    2.623092   -2.489585
     34         29           0       -0.533783    0.553646   -0.975311
     35          6           0       -1.438295    2.866659    3.059989
     36          1           0       -2.284801    3.029168    3.737750
     37          1           0       -0.880329    1.993136    3.422355
     38          1           0       -0.784782    3.742697    3.137210
     39          6           0       -1.917092    2.671210    1.606996
     40          1           0       -1.046195    2.544689    0.944447
     41          1           0       -2.443402    3.573181    1.267025
     42          6           0       -2.859420    1.437820    1.472502
     43          1           0       -3.727112    1.568455    2.128364
     44          1           0       -2.329490    0.537093    1.811432
     45          6           0       -3.310524    1.209085    0.044157
     46          8           0       -2.477297    0.926068   -0.909249
     47          7           0       -4.613151    1.330929   -0.259151
     48          1           0       -4.932954    1.201121   -1.215416
     49          1           0       -5.304139    1.565999    0.445036
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2174506      0.1890184      0.1284141
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.4002121615 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50567.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000189    0.000344    0.001075 Ang=   0.13 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59139160     A.U. after   15 cycles
            NFock= 15  Conv=0.48D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50567.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000054217   -0.000098929    0.000010973
      3        6           0.000049010    0.000089350    0.000212210
      4        6           0.000049056    0.000045269   -0.000067321
      5        7          -0.000037076   -0.000019134   -0.000194271
      6        6           0.000114831    0.000032659    0.000257881
      7        7          -0.000149586   -0.000183052   -0.000484613
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004604   -0.000080702    0.000016237
     10        6          -0.000170081    0.000056099    0.000071107
     11        6           0.000156737    0.000227580   -0.000214733
     12        7           0.000098414   -0.000179462   -0.000027121
     13        6           0.000089243    0.000077704   -0.000084265
     14        7          -0.000017502   -0.000000539    0.000119825
     15        1          -0.000009475    0.000007635   -0.000008455
     16        1          -0.000034308    0.000028217    0.000014074
     17        1           0.000022082    0.000014310   -0.000011439
     18        1          -0.000037866   -0.000018158   -0.000037383
     19        1          -0.000008384    0.000004423   -0.000014054
     20        1          -0.000006330   -0.000015734    0.000041821
     21        1          -0.000011298    0.000032323   -0.000070453
     22        1          -0.000017548    0.000004019   -0.000040698
     23        1           0.000041115   -0.000017276   -0.000016555
     24        1          -0.000029615    0.000019122   -0.000013669
     25        1           0.000004897    0.000010109    0.000014579
     26        1          -0.000029493    0.000035397    0.000034401
     27        1          -0.000009710   -0.000039131    0.000024280
     28        1          -0.000007238   -0.000050705    0.000036197
     29        1           0.000005025    0.000024322    0.000021728
     30        1          -0.000005215    0.000027618   -0.000038796
     31        8           0.000297912   -0.000095141    0.000191254
     32        1           0.000014825   -0.000064713   -0.000029973
     33        1          -0.000070701    0.000080275   -0.000088254
     34       29          -0.000067811   -0.000038194    0.000874561
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000004208   -0.000032049    0.000056351
     37        1           0.000029683   -0.000020035    0.000020837
     38        1          -0.000025504   -0.000035053   -0.000033539
     39        6          -0.000425560    0.000231221    0.000037847
     40        1           0.000098831   -0.000087768   -0.000010541
     41        1           0.000035633   -0.000052799   -0.000027150
     42        6           0.000389192    0.000130486   -0.000121402
     43        1          -0.000076128   -0.000019164    0.000036747
     44        1           0.000015010    0.000052244   -0.000043184
     45        6           0.000220910   -0.001051437    0.000230817
     46        8          -0.000500801    0.000584809   -0.000553214
     47        7          -0.000090722    0.000403672   -0.000053693
     48        1           0.000012666    0.000016091    0.000001650
     49        1          -0.000062529   -0.000014207    0.000053548
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001051437 RMS     0.000173937

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000411176 RMS     0.000075237
 Search for a local minimum.
 Step number  19 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16   17
                                                     18   19
 DE= -1.34D-05 DEPred=-1.23D-05 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 5.60D-02 DXNew= 5.0454D+00 1.6793D-01
 Trust test= 1.09D+00 RLast= 5.60D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00149   0.00203   0.00230   0.00232   0.00233
     Eigenvalues ---    0.00280   0.00402   0.00576   0.00661   0.00822
     Eigenvalues ---    0.01112   0.01231   0.01450   0.01556   0.01777
     Eigenvalues ---    0.01897   0.01938   0.01945   0.01972   0.02219
     Eigenvalues ---    0.02256   0.02286   0.02359   0.02396   0.02580
     Eigenvalues ---    0.02692   0.03331   0.03583   0.03731   0.03971
     Eigenvalues ---    0.04051   0.04183   0.04369   0.04731   0.04924
     Eigenvalues ---    0.05197   0.05313   0.05320   0.05348   0.05350
     Eigenvalues ---    0.05428   0.05467   0.05558   0.05562   0.05644
     Eigenvalues ---    0.06760   0.08208   0.08661   0.09286   0.09449
     Eigenvalues ---    0.09601   0.11975   0.12222   0.12598   0.12778
     Eigenvalues ---    0.12962   0.12971   0.13308   0.14937   0.15580
     Eigenvalues ---    0.15907   0.15979   0.15988   0.15995   0.15998
     Eigenvalues ---    0.15998   0.15999   0.16001   0.16001   0.16004
     Eigenvalues ---    0.16009   0.16009   0.16021   0.16036   0.16041
     Eigenvalues ---    0.16085   0.16109   0.16220   0.16345   0.18621
     Eigenvalues ---    0.21402   0.21943   0.22080   0.22847   0.22938
     Eigenvalues ---    0.23382   0.23579   0.24065   0.24257   0.24561
     Eigenvalues ---    0.24993   0.25585   0.27019   0.27386   0.27919
     Eigenvalues ---    0.28490   0.30464   0.31778   0.32269   0.32837
     Eigenvalues ---    0.33504   0.33601   0.33838   0.33845   0.33912
     Eigenvalues ---    0.33949   0.33959   0.33982   0.34021   0.34053
     Eigenvalues ---    0.34110   0.34159   0.34178   0.34192   0.34224
     Eigenvalues ---    0.34300   0.36176   0.36277   0.36358   0.36407
     Eigenvalues ---    0.39612   0.40233   0.42685   0.42909   0.44934
     Eigenvalues ---    0.45085   0.45143   0.45182   0.45343   0.45560
     Eigenvalues ---    0.50181   0.50890   0.51431   0.51711   0.53325
     Eigenvalues ---    0.53726   0.58155   0.693241000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-3.38808670D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.19758    0.03793   -0.42716    0.14434    0.04731
 Iteration  1 RMS(Cart)=  0.00533639 RMS(Int)=  0.00002022
 Iteration  2 RMS(Cart)=  0.00003010 RMS(Int)=  0.00000809
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000809
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00002   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00004   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00000   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00001   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00002   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00009   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216  -0.00002   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00008   0.00000   0.00000   0.00000   4.72043
    R1        2.93615   0.00000  -0.00018   0.00012  -0.00007   2.93609
    R2        2.07150  -0.00001  -0.00007   0.00001  -0.00005   2.07144
    R3        2.06906   0.00005   0.00007   0.00006   0.00013   2.06919
    R4        2.07353   0.00002  -0.00006   0.00010   0.00004   2.07357
    R5        2.83981  -0.00006  -0.00003  -0.00006  -0.00009   2.83973
    R6        2.06991   0.00004  -0.00003   0.00013   0.00010   2.07001
    R7        2.07558   0.00001  -0.00004   0.00005   0.00002   2.07559
    R8        2.61946  -0.00002  -0.00008   0.00001  -0.00007   2.61939
    R9        2.65249   0.00003   0.00000  -0.00002  -0.00002   2.65248
   R10        2.66284  -0.00008  -0.00009  -0.00014  -0.00023   2.66261
   R11        2.03741   0.00002  -0.00002   0.00005   0.00003   2.03744
   R12        2.57830   0.00001  -0.00001   0.00015   0.00014   2.57844
   R13        1.91806   0.00004  -0.00001   0.00006   0.00004   1.91810
   R14        2.54557   0.00006   0.00006  -0.00001   0.00005   2.54562
   R15        2.03703   0.00000  -0.00002   0.00004   0.00002   2.03704
   R16        3.73715  -0.00013   0.00012  -0.00035  -0.00023   3.73692
   R17        2.93487   0.00002   0.00001   0.00032   0.00033   2.93520
   R18        2.07398   0.00005  -0.00012   0.00019   0.00007   2.07405
   R19        2.07142   0.00004  -0.00014   0.00018   0.00005   2.07147
   R20        2.06904   0.00002   0.00000   0.00001   0.00002   2.06906
   R21        2.84208  -0.00003   0.00000  -0.00003  -0.00004   2.84204
   R22        2.07008   0.00005  -0.00015   0.00021   0.00006   2.07014
   R23        2.07650   0.00003  -0.00011   0.00018   0.00007   2.07657
   R24        2.61967  -0.00009   0.00001  -0.00006  -0.00005   2.61963
   R25        2.65436   0.00012  -0.00005   0.00023   0.00017   2.65453
   R26        2.65914  -0.00004   0.00014  -0.00012   0.00002   2.65916
   R27        2.03523   0.00000  -0.00006   0.00009   0.00003   2.03526
   R28        2.57644   0.00000  -0.00004   0.00004   0.00000   2.57644
   R29        1.91793   0.00000  -0.00003   0.00006   0.00003   1.91796
   R30        2.54896   0.00009  -0.00017   0.00023   0.00006   2.54902
   R31        2.03699   0.00001  -0.00001   0.00003   0.00002   2.03702
   R32        3.72521   0.00008  -0.00021  -0.00055  -0.00076   3.72445
   R33        1.84540   0.00007  -0.00019   0.00019   0.00000   1.84540
   R34        1.84378   0.00014  -0.00012   0.00025   0.00013   1.84391
   R35        3.79107  -0.00018   0.00092  -0.00049   0.00042   3.79149
   R36        3.74161  -0.00017  -0.00071   0.00014  -0.00057   3.74105
   R37        2.07211   0.00006  -0.00007   0.00013   0.00006   2.07217
   R38        2.07498   0.00001   0.00003   0.00008   0.00011   2.07509
   R39        2.07051   0.00002  -0.00006   0.00004  -0.00001   2.07049
   R40        2.91449  -0.00008   0.00031  -0.00034  -0.00004   2.91446
   R41        2.08165  -0.00008  -0.00005  -0.00017  -0.00021   2.08144
   R42        2.07538   0.00004  -0.00015   0.00021   0.00006   2.07543
   R43        2.94417   0.00020   0.00029   0.00074   0.00103   2.94520
   R44        2.07019   0.00003  -0.00014   0.00013   0.00000   2.07018
   R45        2.07613   0.00002  -0.00008  -0.00002  -0.00010   2.07603
   R46        2.86341  -0.00020  -0.00019  -0.00025  -0.00044   2.86297
   R47        2.45181   0.00039   0.00036   0.00020   0.00056   2.45237
   R48        2.53792  -0.00041   0.00000  -0.00035  -0.00035   2.53757
   R49        1.92118   0.00000   0.00005  -0.00001   0.00003   1.92121
   R50        1.91656   0.00005  -0.00004   0.00011   0.00007   1.91663
    A1        1.93999   0.00000   0.00009  -0.00003   0.00005   1.94004
    A2        1.91488   0.00001  -0.00022   0.00019  -0.00002   1.91486
    A3        1.95266  -0.00002   0.00022  -0.00010   0.00013   1.95279
    A4        1.88484   0.00000  -0.00004  -0.00004  -0.00008   1.88476
    A5        1.89128   0.00001   0.00003  -0.00001   0.00002   1.89129
    A6        1.87788   0.00000  -0.00009  -0.00002  -0.00011   1.87777
    A7        1.96615   0.00001   0.00028  -0.00034  -0.00005   1.96611
    A8        1.90855   0.00002  -0.00016   0.00009  -0.00007   1.90847
    A9        1.91474   0.00000   0.00015   0.00013   0.00027   1.91501
   A10        1.89417   0.00000  -0.00018   0.00014  -0.00005   1.89413
   A11        1.91866  -0.00001  -0.00014   0.00016   0.00002   1.91868
   A12        1.85830  -0.00001   0.00002  -0.00016  -0.00014   1.85816
   A13        2.29898  -0.00009  -0.00017  -0.00035  -0.00052   2.29846
   A14        2.15418   0.00008   0.00010   0.00046   0.00056   2.15474
   A15        1.82850   0.00001   0.00011  -0.00012  -0.00001   1.82849
   A16        1.90644   0.00003  -0.00010   0.00021   0.00011   1.90655
   A17        2.23629  -0.00002   0.00002  -0.00012  -0.00010   2.23619
   A18        2.14037  -0.00001   0.00008  -0.00009  -0.00001   2.14036
   A19        1.91550  -0.00003  -0.00005  -0.00001  -0.00006   1.91545
   A20        2.18169   0.00002   0.00007  -0.00004   0.00004   2.18173
   A21        2.18586   0.00001  -0.00001   0.00004   0.00002   2.18588
   A22        1.90337   0.00000  -0.00008   0.00004  -0.00004   1.90333
   A23        2.17519  -0.00001   0.00009  -0.00001   0.00008   2.17528
   A24        2.20462   0.00001  -0.00002  -0.00003  -0.00005   2.20458
   A25        1.87093   0.00000   0.00011  -0.00011   0.00000   1.87093
   A26        2.16268   0.00003   0.00037   0.00017   0.00054   2.16322
   A27        2.24932  -0.00002  -0.00047  -0.00004  -0.00050   2.24882
   A28        1.95606   0.00000  -0.00011   0.00007  -0.00004   1.95602
   A29        1.94297  -0.00002  -0.00001  -0.00005  -0.00006   1.94291
   A30        1.91405   0.00000   0.00000  -0.00006  -0.00006   1.91399
   A31        1.88840   0.00001   0.00005   0.00006   0.00011   1.88851
   A32        1.87462   0.00000   0.00006   0.00002   0.00008   1.87470
   A33        1.88511   0.00000   0.00002  -0.00004  -0.00003   1.88508
   A34        1.98227  -0.00006  -0.00015  -0.00017  -0.00032   1.98195
   A35        1.91023   0.00000   0.00013  -0.00027  -0.00013   1.91010
   A36        1.90985   0.00004  -0.00014   0.00046   0.00031   1.91016
   A37        1.88766   0.00003   0.00026  -0.00008   0.00019   1.88785
   A38        1.91376   0.00000  -0.00008   0.00004  -0.00004   1.91372
   A39        1.85571  -0.00001  -0.00001   0.00001   0.00001   1.85572
   A40        2.30174   0.00000   0.00059  -0.00010   0.00050   2.30223
   A41        2.15234  -0.00003  -0.00059   0.00000  -0.00060   2.15175
   A42        1.82896   0.00002   0.00000   0.00010   0.00010   1.82906
   A43        1.90663   0.00003  -0.00014   0.00008  -0.00006   1.90656
   A44        2.24075  -0.00001   0.00024  -0.00005   0.00019   2.24094
   A45        2.13578  -0.00002  -0.00009  -0.00004  -0.00013   2.13565
   A46        1.91457  -0.00005   0.00011  -0.00022  -0.00011   1.91446
   A47        2.18356  -0.00001  -0.00008   0.00003  -0.00005   2.18351
   A48        2.18505   0.00005  -0.00003   0.00018   0.00016   2.18520
   A49        1.90331  -0.00001  -0.00010   0.00013   0.00004   1.90335
   A50        2.17860   0.00002   0.00014  -0.00011   0.00003   2.17863
   A51        2.20127  -0.00001  -0.00003  -0.00002  -0.00006   2.20121
   A52        1.87128   0.00000   0.00014  -0.00009   0.00005   1.87133
   A53        2.23914   0.00002  -0.00042   0.00000  -0.00040   2.23873
   A54        2.17118  -0.00003   0.00028   0.00009   0.00036   2.17153
   A55        1.98123   0.00000   0.00023  -0.00007   0.00015   1.98138
   A56        2.08546  -0.00002   0.00084   0.00040   0.00122   2.08669
   A57        2.20398   0.00002  -0.00042  -0.00049  -0.00092   2.20307
   A58        1.67477  -0.00008   0.00067   0.00034   0.00099   1.67577
   A59        1.56223   0.00015  -0.00074  -0.00097  -0.00177   1.56046
   A60        2.91588  -0.00005  -0.00086  -0.00046  -0.00132   2.91456
   A61        2.87242  -0.00016  -0.00043   0.00003  -0.00039   2.87203
   A62        1.63206   0.00017   0.00079   0.00173   0.00254   1.63460
   A63        1.45901  -0.00020  -0.00064  -0.00140  -0.00202   1.45699
   A64        1.88201  -0.00003   0.00008  -0.00016  -0.00007   1.88193
   A65        1.87381   0.00000   0.00012  -0.00003   0.00009   1.87390
   A66        1.94061   0.00004   0.00012  -0.00014  -0.00002   1.94059
   A67        1.88570   0.00004   0.00004   0.00032   0.00036   1.88605
   A68        1.94749   0.00000  -0.00020   0.00021   0.00001   1.94750
   A69        1.93145  -0.00004  -0.00014  -0.00020  -0.00035   1.93110
   A70        1.91321   0.00009   0.00016   0.00028   0.00045   1.91365
   A71        1.91382   0.00003  -0.00009   0.00020   0.00011   1.91393
   A72        1.94918  -0.00005   0.00005   0.00010   0.00015   1.94933
   A73        1.86191   0.00000   0.00014  -0.00010   0.00004   1.86196
   A74        1.91276  -0.00005  -0.00016  -0.00038  -0.00054   1.91222
   A75        1.91091  -0.00002  -0.00011  -0.00012  -0.00022   1.91069
   A76        1.91026  -0.00006   0.00048  -0.00027   0.00020   1.91046
   A77        1.90781   0.00004  -0.00049   0.00035  -0.00014   1.90767
   A78        1.96161  -0.00006  -0.00100  -0.00068  -0.00168   1.95993
   A79        1.87038   0.00002   0.00014   0.00030   0.00044   1.87082
   A80        1.92469   0.00009   0.00018   0.00077   0.00095   1.92564
   A81        1.88667  -0.00002   0.00074  -0.00042   0.00032   1.88698
   A82        2.13463  -0.00040  -0.00032  -0.00098  -0.00131   2.13332
   A83        2.08054   0.00031   0.00049   0.00055   0.00104   2.08158
   A84        2.06773   0.00009  -0.00017   0.00039   0.00022   2.06795
   A85        2.10128   0.00002  -0.00037   0.00014  -0.00023   2.10106
   A86        2.12357  -0.00007   0.00037  -0.00032   0.00005   2.12362
   A87        2.05824   0.00005  -0.00001   0.00019   0.00017   2.05841
   A88        2.74897   0.00000  -0.00220  -0.00037  -0.00259   2.74638
   A89        2.38315   0.00034   0.00113  -0.00075   0.00037   2.38353
    D1       -1.04386  -0.00001   0.00073  -0.00080  -0.00007  -1.04393
    D2        1.06389   0.00000   0.00058  -0.00079  -0.00021   1.06368
    D3        3.09590   0.00000   0.00060  -0.00086  -0.00026   3.09564
    D4       -3.12732  -0.00001   0.00086  -0.00086   0.00000  -3.12732
    D5       -1.01957   0.00000   0.00071  -0.00085  -0.00014  -1.01971
    D6        1.01244   0.00000   0.00073  -0.00092  -0.00019   1.01225
    D7        1.07307  -0.00001   0.00098  -0.00090   0.00007   1.07314
    D8       -3.10237   0.00000   0.00083  -0.00090  -0.00007  -3.10243
    D9       -1.07036   0.00000   0.00085  -0.00096  -0.00012  -1.07048
   D10        1.71789   0.00004  -0.00050  -0.00392  -0.00442   1.71347
   D11       -1.35479  -0.00002  -0.00149  -0.00371  -0.00520  -1.35999
   D12       -0.39807   0.00001  -0.00036  -0.00391  -0.00427  -0.40234
   D13        2.81244  -0.00005  -0.00136  -0.00369  -0.00505   2.80739
   D14       -2.42407   0.00003  -0.00020  -0.00388  -0.00409  -2.42816
   D15        0.78644  -0.00002  -0.00120  -0.00366  -0.00487   0.78157
   D16       -3.07602  -0.00003   0.00002  -0.00031  -0.00030  -3.07632
   D17        0.05268  -0.00002  -0.00038  -0.00065  -0.00103   0.05165
   D18        0.00610   0.00002   0.00088  -0.00048   0.00040   0.00650
   D19        3.13480   0.00003   0.00048  -0.00082  -0.00033   3.13446
   D20        3.08624  -0.00004   0.00030  -0.00003   0.00028   3.08652
   D21       -0.07196  -0.00001   0.00079  -0.00046   0.00033  -0.07164
   D22       -0.00218  -0.00008  -0.00046   0.00016  -0.00030  -0.00248
   D23        3.12281  -0.00005   0.00003  -0.00028  -0.00025   3.12256
   D24       -0.00793   0.00004  -0.00100   0.00064  -0.00036  -0.00829
   D25        3.11113   0.00005  -0.00021   0.00164   0.00143   3.11256
   D26       -3.13747   0.00003  -0.00063   0.00095   0.00032  -3.13715
   D27       -0.01842   0.00004   0.00016   0.00195   0.00212  -0.01630
   D28       -0.00274   0.00011  -0.00015   0.00024   0.00008  -0.00265
   D29        3.13884   0.00000   0.00099  -0.00051   0.00048   3.13932
   D30       -3.12767   0.00008  -0.00064   0.00067   0.00003  -3.12764
   D31        0.01390  -0.00003   0.00050  -0.00007   0.00043   0.01433
   D32        0.00645  -0.00009   0.00070  -0.00053   0.00017   0.00662
   D33       -3.11112  -0.00010  -0.00016  -0.00160  -0.00176  -3.11288
   D34       -3.13512   0.00002  -0.00047   0.00023  -0.00024  -3.13536
   D35        0.03050   0.00002  -0.00133  -0.00084  -0.00217   0.02833
   D36       -2.23621  -0.00012  -0.00081   0.00245   0.00162  -2.23460
   D37        1.15757   0.00003  -0.00033   0.00266   0.00235   1.15992
   D38        0.15220   0.00020   0.00467   0.01376   0.01841   0.17061
   D39        0.87772  -0.00012   0.00017   0.00367   0.00383   0.88155
   D40       -2.01168   0.00003   0.00065   0.00389   0.00456  -2.00712
   D41       -3.01705   0.00020   0.00565   0.01499   0.02062  -2.99643
   D42       -1.08115   0.00000   0.00099  -0.00194  -0.00094  -1.08209
   D43        3.09067   0.00000   0.00066  -0.00154  -0.00088   3.08979
   D44        1.06360  -0.00001   0.00068  -0.00166  -0.00099   1.06262
   D45        1.03657   0.00001   0.00098  -0.00185  -0.00087   1.03570
   D46       -1.07480   0.00000   0.00065  -0.00145  -0.00080  -1.07560
   D47       -3.10187   0.00000   0.00066  -0.00157  -0.00091  -3.10278
   D48        3.12171   0.00000   0.00099  -0.00197  -0.00099   3.12072
   D49        1.01034   0.00000   0.00066  -0.00157  -0.00092   1.00943
   D50       -1.01673  -0.00001   0.00067  -0.00170  -0.00103  -1.01775
   D51       -1.91949   0.00000   0.00214   0.00133   0.00347  -1.91602
   D52        1.20096   0.00001   0.00197   0.00134   0.00330   1.20426
   D53        0.20450  -0.00002   0.00240   0.00083   0.00322   0.20772
   D54       -2.95824  -0.00001   0.00222   0.00084   0.00306  -2.95518
   D55        2.22110  -0.00002   0.00249   0.00082   0.00331   2.22441
   D56       -0.94164  -0.00001   0.00232   0.00083   0.00315  -0.93849
   D57        3.12402   0.00009   0.00030   0.00075   0.00105   3.12507
   D58       -0.02601  -0.00004   0.00143  -0.00102   0.00041  -0.02560
   D59        0.00070   0.00008   0.00046   0.00074   0.00119   0.00190
   D60        3.13385  -0.00005   0.00158  -0.00103   0.00056   3.13441
   D61       -3.13044  -0.00002   0.00036  -0.00025   0.00011  -3.13032
   D62        0.00640  -0.00003   0.00083  -0.00047   0.00036   0.00675
   D63       -0.00513  -0.00002   0.00024  -0.00024   0.00000  -0.00513
   D64        3.13171  -0.00002   0.00070  -0.00046   0.00024   3.13194
   D65        0.00394  -0.00012  -0.00099  -0.00098  -0.00197   0.00197
   D66       -3.07851  -0.00011  -0.00094  -0.00109  -0.00203  -3.08054
   D67       -3.12981   0.00000  -0.00204   0.00066  -0.00138  -3.13119
   D68        0.07092   0.00001  -0.00199   0.00055  -0.00144   0.06948
   D69        0.00782  -0.00006  -0.00087  -0.00037  -0.00124   0.00659
   D70       -3.13528   0.00000   0.00083  -0.00034   0.00049  -3.13480
   D71       -3.12900  -0.00005  -0.00133  -0.00014  -0.00148  -3.13048
   D72        0.01107   0.00001   0.00036  -0.00012   0.00024   0.01132
   D73       -0.00715   0.00011   0.00113   0.00081   0.00194  -0.00521
   D74        3.07819   0.00010   0.00105   0.00091   0.00197   3.08016
   D75        3.13598   0.00005  -0.00060   0.00079   0.00019   3.13617
   D76       -0.06187   0.00004  -0.00067   0.00089   0.00022  -0.06165
   D77        0.55571  -0.00001   0.00242  -0.00089   0.00156   0.55727
   D78        2.47969   0.00003   0.00118  -0.00342  -0.00224   2.47745
   D79       -2.43191  -0.00003   0.00212  -0.00244  -0.00034  -2.43226
   D80       -2.51740   0.00000   0.00248  -0.00101   0.00150  -2.51590
   D81       -0.59342   0.00004   0.00124  -0.00354  -0.00230  -0.59572
   D82        0.77816  -0.00002   0.00219  -0.00256  -0.00040   0.77776
   D83       -3.08630   0.00001   0.00444  -0.00278   0.00164  -3.08466
   D84        1.25863   0.00000   0.00549  -0.00043   0.00505   1.26368
   D85       -0.13603  -0.00001   0.00431  -0.00184   0.00250  -0.13353
   D86        0.23612   0.00002  -0.00003  -0.00168  -0.00171   0.23440
   D87       -1.70213   0.00001   0.00103   0.00068   0.00169  -1.70044
   D88       -3.09679   0.00000  -0.00016  -0.00073  -0.00086  -3.09766
   D89       -0.35165  -0.00008  -0.00053  -0.00633  -0.00690  -0.35855
   D90        2.81760   0.00002   0.00217  -0.01034  -0.00818   2.80942
   D91        1.44988  -0.00001   0.00091  -0.00163  -0.00073   1.44915
   D92       -1.66406   0.00009   0.00362  -0.00564  -0.00201  -1.66607
   D93       -1.95940  -0.00017   0.00052  -0.00155  -0.00104  -1.96045
   D94        1.20984  -0.00007   0.00322  -0.00556  -0.00233   1.20752
   D95        3.10811   0.00004   0.00065   0.00021   0.00086   3.10897
   D96        1.06958  -0.00003   0.00043   0.00005   0.00048   1.07007
   D97       -1.05179   0.00001   0.00060  -0.00001   0.00059  -1.05120
   D98       -1.07314   0.00002   0.00070   0.00006   0.00076  -1.07237
   D99       -3.11166  -0.00004   0.00048  -0.00010   0.00038  -3.11128
   D100       1.05015   0.00000   0.00064  -0.00016   0.00049   1.05064
   D101       1.02724   0.00005   0.00051   0.00047   0.00099   1.02823
   D102      -1.01129  -0.00002   0.00030   0.00031   0.00061  -1.01068
   D103      -3.13266   0.00002   0.00046   0.00025   0.00071  -3.13195
   D104       1.02312  -0.00003   0.00382   0.00028   0.00410   1.02722
   D105      -1.02046  -0.00004   0.00366  -0.00013   0.00353  -1.01693
   D106      -3.11528   0.00000   0.00371   0.00060   0.00431  -3.11097
   D107      -3.13652   0.00002   0.00395   0.00045   0.00440  -3.13213
   D108       1.10308   0.00001   0.00379   0.00004   0.00383   1.10691
   D109      -0.99173   0.00005   0.00384   0.00076   0.00460  -0.98713
   D110      -1.09993  -0.00002   0.00397   0.00004   0.00401  -1.09592
   D111       3.13968  -0.00003   0.00381  -0.00037   0.00344  -3.14007
   D112       1.04486   0.00001   0.00386   0.00036   0.00421   1.04907
   D113       1.09796   0.00001   0.00284   0.00417   0.00701   1.10497
   D114      -2.01722   0.00004   0.00309   0.00585   0.00895  -2.00827
   D115      -3.04857  -0.00004   0.00288   0.00390   0.00677  -3.04179
   D116       0.11943  -0.00001   0.00313   0.00558   0.00872   0.12815
   D117      -1.00907   0.00001   0.00358   0.00444   0.00801  -1.00105
   D118       2.15893   0.00005   0.00383   0.00612   0.00996   2.16889
   D119       3.11855  -0.00001  -0.00151  -0.00013  -0.00165   3.11690
   D120      -0.00751   0.00001  -0.00061  -0.00077  -0.00139  -0.00889
   D121       0.00235   0.00003  -0.00127   0.00150   0.00024   0.00260
   D122      -3.12371   0.00005  -0.00036   0.00086   0.00051  -3.12320
         Item               Value     Threshold  Converged?
 Maximum Force            0.000411     0.000450     YES
 RMS     Force            0.000076     0.000300     YES
 Maximum Displacement     0.030440     0.001800     NO 
 RMS     Displacement     0.005344     0.001200     NO 
 Predicted change in Energy=-6.186677D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.150994    2.773834    0.371199
      3          6           0       -2.900643    2.061281   -0.061296
      4          6           0       -2.577403    0.714291   -0.110899
      5          7           0       -1.727685    2.725289   -0.453008
      6          6           0       -0.748960    1.813031   -0.720604
      7          7           0       -1.235179    0.573576   -0.515731
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.230142    1.111695    3.066685
     10          6           0        2.606597    0.309920    1.957541
     11          6           0        1.295535    0.195078    1.522103
     12          7           0        3.345616   -0.513049    1.091629
     13          6           0        2.509106   -1.095931    0.186457
     14          7           0        1.247701   -0.679429    0.420707
     15          1           0       -3.894580    2.490712    2.538922
     16          1           0       -5.000311    3.803734    2.097084
     17          1           0       -3.253799    4.040337    1.946033
     18          1           0       -4.993506    2.078458    0.290409
     19          1           0       -4.365483    3.603868   -0.315405
     20          1           0       -3.205465   -0.130033    0.123822
     21          1           0       -1.629385    3.731894   -0.538689
     22          1           0        0.248995    2.062017   -1.043222
     23          1           0        4.964441    1.936912    1.966882
     24          1           0        3.531317    2.987534    1.951884
     25          1           0        4.515115    2.838149    3.418948
     26          1           0        2.425735    1.504105    3.698353
     27          1           0        3.831452    0.451396    3.706964
     28          1           0        0.413631    0.664911    1.923929
     29          1           0        4.350582   -0.649171    1.131819
     30          1           0        2.819313   -1.778977   -0.587609
     31          8           0       -1.528223   -1.642503   -2.206034
     32          1           0       -1.460405   -2.524681   -2.619319
     33          1           0       -2.113909   -1.029887   -2.689535
     34         29           0       -0.309529   -1.165658   -0.685201
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.802205   -4.476788    3.082156
     37          1           0       -2.457735   -2.737136    3.102391
     38          1           0       -3.943555   -3.347445    2.345941
     39          6           0       -2.151618   -3.686757    1.144112
     40          1           0       -2.271846   -2.757436    0.565235
     41          1           0       -2.615948   -4.488149    0.553886
     42          6           0       -0.634861   -3.991935    1.332089
     43          1           0       -0.517200   -4.921538    1.899626
     44          1           0       -0.173652   -3.189563    1.924016
     45          6           0        0.100741   -4.085112    0.010922
     46          8           0        0.205197   -3.074040   -0.795889
     47          7           0        0.638337   -5.258464   -0.359772
     48          1           0        1.116995   -5.345582   -1.252465
     49          1           0        0.571343   -6.083711    0.226020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553710   0.000000
     3  C    2.543699   1.502718   0.000000
     4  C    3.562003   2.636347   1.386119   0.000000
     5  N    3.315066   2.560097   1.403629   2.209790   0.000000
     6  C    4.438924   3.699866   2.264080   2.218598   1.364451
     7  N    4.577992   3.758957   2.278936   1.408991   2.208250
     8  C    8.270346   8.562644   7.491048   7.373729   6.587195
     9  C    7.715839   8.031781   6.947841   6.631934   6.290625
    10  C    7.312645   7.365622   6.121492   5.596054   5.516408
    11  C    6.203691   6.135083   4.857754   4.235083   4.409410
    12  N    8.367418   8.217164   6.853624   6.167219   6.213785
    13  C    8.078725   7.704943   6.268553   5.407208   5.741170
    14  N    6.787514   6.408852   4.995256   4.105665   4.605258
    15  H    1.096161   2.201120   2.816639   3.451403   3.701635
    16  H    1.094969   2.181905   3.478987   4.504478   4.286734
    17  H    1.097284   2.211129   2.840907   3.968761   3.132694
    18  H    2.177524   1.095400   2.122278   2.803489   3.411253
    19  H    2.184529   1.098356   2.142406   3.404219   2.783669
    20  H    3.931258   3.063930   2.220145   1.078164   3.266410
    21  H    3.420101   2.846803   2.152894   3.191814   1.015016
    22  H    5.327153   4.676235   3.299152   3.267127   2.166921
    23  H    9.131063   9.291813   8.123332   7.917790   7.159745
    24  H    7.601144   7.846154   6.803010   6.836605   5.788729
    25  H    8.736184   9.186640   8.228553   8.202098   7.346927
    26  H    6.988873   7.479006   6.543371   6.337634   5.997998
    27  H    8.602225   8.957706   7.881156   7.464490   7.306159
    28  H    5.198616   5.262540   4.107965   3.617907   3.805288
    29  H    9.322754   9.196320   7.832646   7.169405   7.130497
    30  H    8.891631   8.380488   6.909594   5.963907   6.401697
    31  O    6.869880   5.746746   4.494603   3.323379   4.710679
    32  H    7.782070   6.652573   5.445073   4.246268   5.685642
    33  H    6.558552   5.290189   4.133027   3.147435   4.387775
    34  Cu   6.356635   5.602895   4.185244   3.001214   4.147837
    35  C    6.993311   6.794037   6.169141   5.009688   7.030974
    36  H    7.984981   7.857483   7.255159   6.098642   8.094559
    37  H    6.382743   6.379445   5.764537   4.717191   6.558347
    38  H    6.676384   6.435270   6.011387   4.939649   7.044309
    39  C    7.282843   6.806918   5.920641   4.596256   6.621544
    40  H    6.448616   5.844980   4.899791   3.550127   5.602963
    41  H    8.030523   7.424698   6.584416   5.244884   7.337338
    42  C    8.079377   7.685188   6.611861   5.291903   7.035760
    43  H    8.960586   8.646345   7.634512   6.328444   8.091608
    44  H    7.572572   7.334343   6.240937   5.015871   6.561305
    45  C    8.676596   8.077883   6.840444   5.497414   7.066819
    46  O    8.112899   7.384858   6.046271   4.750108   6.122566
    47  N   10.012890   9.380289   8.135854   6.787983   8.327488
    48  H   10.544627   9.813914   8.510106   7.188449   8.594783
    49  H   10.593990  10.038807   8.858788   7.499396   9.129353
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347082   0.000000
     8  C    5.885267   6.403697   0.000000
     9  C    5.537931   5.749988   1.553243   0.000000
    10  C    4.548798   4.576661   2.557666   1.503945   0.000000
    11  C    3.439109   3.271168   3.659535   2.639815   1.386246
    12  N    5.045829   4.974740   3.254623   2.560073   1.404718
    13  C    4.460921   4.159325   4.434141   3.699894   2.263329
    14  N    3.391401   2.934558   4.646886   3.760239   2.277558
    15  H    4.580250   4.480930   8.009232   7.276117   6.881799
    16  H    5.475057   5.606865   9.249455   8.713641   8.372051
    17  H    4.283231   4.706755   7.596739   7.202381   6.946969
    18  H    4.371358   4.127900   9.387182   8.733311   7.979262
    19  H    4.055924   4.361377   9.049203   8.680033   8.039047
    20  H    3.243913   2.187721   8.083159   7.184661   6.110331
    21  H    2.119027   3.182908   6.683758   6.593873   5.990377
    22  H    1.077957   2.167135   5.289520   5.165431   4.199131
    23  H    6.315131   6.815962   1.097543   2.213220   2.864720
    24  H    5.180967   5.885219   1.096173   2.202784   2.832800
    25  H    6.774750   7.326381   1.094899   2.180799   3.488566
    26  H    5.449890   5.659211   2.178362   1.095472   2.118776
    27  H    6.514413   6.596728   2.180930   1.098875   2.140272
    28  H    3.108593   2.945990   4.088723   3.072172   2.221767
    29  H    5.958124   5.950652   3.275096   2.846005   2.154799
    30  H    5.064858   4.688131   5.303749   4.677460   3.299474
    31  O    3.841155   2.802500   8.366451   7.617691   6.184178
    32  H    4.788217   3.751667   9.003393   8.219191   6.747082
    33  H    3.717789   2.840543   8.795094   8.141211   6.758223
    34  Cu   3.011136   1.977494   6.482439   5.638462   4.203000
    35  C    6.608655   5.366622   9.108031   7.705931   6.729483
    36  H    7.631424   6.395822   9.686290   8.223174   7.309752
    37  H    6.183787   5.054331   8.288188   6.867803   6.020190
    38  H    6.799974   5.558676   9.832902   8.477342   7.512101
    39  C    5.974302   4.663194   8.771084   7.462223   6.267033
    40  H    4.986154   3.652233   8.378010   7.176301   5.928439
    41  H    6.694389   5.354593   9.757280   8.476390   7.229571
    42  C    6.158262   4.961724   7.966976   6.632806   5.422564
    43  H    7.230058   6.045305   8.592569   7.197534   6.093407
    44  H    5.687788   4.608732   6.983385   5.602886   4.469596
    45  C    6.003767   4.874979   7.950292   6.792470   5.420788
    46  O    4.979915   3.931701   7.435473   6.449043   4.979889
    47  N    7.215319   6.127566   8.805845   7.683553   6.344359
    48  H    7.416899   6.411858   9.043462   8.050893   6.671413
    49  H    8.062123   6.937808   9.384365   8.180004   6.929570
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211240   0.000000
    13  C    2.218875   1.363392   0.000000
    14  N    1.407169   2.208861   1.348884   0.000000
    15  H    5.765514   7.971052   7.707483   6.401538   0.000000
    16  H    7.279469   9.449870   9.167799   7.870619   1.772537
    17  H    5.971782   8.063226   7.917603   6.698232   1.778610
    18  H    6.679538   8.769197   8.147192   6.824631   2.536415
    19  H    6.858820   8.853802   8.342658   7.099037   3.099685
    20  H    4.724393   6.633250   5.795964   4.496739   3.629862
    21  H    5.031013   6.740038   6.400066   5.353301   4.017877
    22  H    3.340898   4.558247   4.073431   3.264356   5.494065
    23  H    4.085669   3.064143   4.289140   4.801047   8.894727
    24  H    3.602950   3.609516   4.564683   4.583233   7.465614
    25  H    4.577067   4.244369   5.472664   5.660282   8.462749
    26  H    2.779742   3.422002   4.370417   4.110784   6.501081
    27  H    3.357110   2.829517   4.066545   4.330591   8.075562
    28  H    1.077015   3.267545   3.241973   2.182338   4.719369
    29  H    3.193492   1.014939   2.117626   3.183468   8.934288
    30  H    3.266448   2.167812   1.077942   2.166950   8.548790
    31  O    5.024870   5.992041   4.724699   3.941197   6.722926
    32  H    5.669539   6.396534   5.066629   4.469961   7.595185
    33  H    5.555425   6.661137   5.444994   4.593131   6.549975
    34  Cu   3.049594   4.116201   2.951161   1.970893   6.051166
    35  C    5.692988   7.067181   6.355711   5.439394   6.127699
    36  H    6.407150   7.580840   6.930028   6.156703   7.073504
    37  H    5.018189   6.532121   5.988801   5.015561   5.450909
    38  H    6.377793   7.920803   7.167253   6.146054   5.841552
    39  C    5.205226   6.347816   5.417733   4.595945   6.568450
    40  H    4.728545   6.072087   5.075586   4.089769   5.837102
    41  H    6.178168   7.185460   6.156974   5.426958   7.367481
    42  C    4.614499   5.291943   4.425363   3.917570   7.355741
    43  H    5.441349   5.916839   5.169985   4.826755   8.170486
    44  H    3.711581   4.499093   3.820941   3.252838   6.818279
    45  C    4.693743   4.945379   3.842686   3.616921   8.099064
    46  O    4.153199   4.470306   3.191539   2.881160   7.674347
    47  N    5.806417   5.652865   4.596175   4.684873   9.433954
    48  H    6.199114   5.815058   4.697659   4.958787  10.044800
    49  H    6.451935   6.283163   5.351115   5.449920   9.940559
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768926   0.000000
    18  H    2.498139   3.101071   0.000000
    19  H    2.502610   2.557430   1.757356   0.000000
    20  H    4.752868   4.551349   2.846450   3.934537   0.000000
    21  H    4.279673   2.984578   3.839084   2.748178   4.223439
    22  H    6.360056   5.011882   5.409497   4.919394   4.254453
    23  H   10.138947   8.483178  10.099074   9.748593   8.626499
    24  H    8.571811   6.866311   8.732670   8.238927   7.644950
    25  H    9.655206   7.998172  10.038862   9.664199   8.903668
    26  H    7.937160   6.462214   8.184687   8.163327   6.867175
    27  H    9.582792   8.135242   9.602086   9.659569   7.918028
    28  H    6.260427   4.984379   5.822682   6.040862   4.119487
    29  H   10.401889   8.971123   9.770359   9.805743   7.640642
    30  H    9.976009   8.784444   8.757332   8.981671   6.286740
    31  O    7.761038   7.246513   5.664448   6.256911   3.244832
    32  H    8.650099   8.195009   6.491395   7.162863   4.037870
    33  H    7.389650   6.963836   5.180150   5.672545   3.149002
    34  Cu   7.378306   6.534103   5.780635   6.271833   3.180170
    35  C    7.666216   7.621569   6.407032   7.831545   4.177687
    36  H    8.623751   8.604426   7.454321   8.904171   5.273389
    37  H    7.089309   6.921345   6.125954   7.451789   4.028393
    38  H    7.233120   7.430681   5.896442   7.455303   3.979237
    39  C    8.070357   7.846392   6.484045   7.757873   3.847320
    40  H    7.269114   7.005751   5.555972   6.754630   2.823071
    41  H    8.764814   8.664872   6.988743   8.324499   4.418785
    42  C    8.967430   8.470723   7.545366   8.621368   4.793974
    43  H    9.811607   9.370503   8.463263   9.612397   5.773972
    44  H    8.498987   7.858705   7.324732   8.290787   4.668330
    45  C    9.623237   9.001140   8.001191   8.897981   5.156199
    46  O    9.097823   8.372405   7.399648   8.106568   4.598441
    47  N   10.952347  10.340849   9.272044  10.177480   6.427244
    48  H   11.504385  10.836499   9.738329  10.536996   6.912291
    49  H   11.502424  10.958399   9.878901  10.886440   7.051311
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563466   0.000000
    23  H    7.278625   5.595695   0.000000
    24  H    5.778397   4.538819   1.777041   0.000000
    25  H    7.363189   6.221987   1.767093   1.772696   0.000000
    26  H    6.273720   5.247094   3.103279   2.544214   2.494644
    27  H    7.655584   6.163794   2.553097   3.098770   2.499387
    28  H    4.432244   3.283747   4.725432   3.887844   4.876496
    29  H    7.598969   5.376277   2.786032   3.816978   4.173658
    30  H    7.082585   4.644066   4.993478   5.447532   6.343981
    31  O    5.628003   4.270141   8.507651   8.020254   9.393540
    32  H    6.595628   5.142366   9.067398   8.729130  10.046266
    33  H    5.247424   4.225344   8.977035   8.339725   9.809140
    34  Cu   5.074397   3.295150   6.668901   6.241420   7.493444
    35  C    7.989620   7.337157   9.587084   9.172850   9.815214
    36  H    9.048121   8.311711  10.134110   9.854295  10.352048
    37  H    7.469403   6.895242   8.844479   8.364464   8.933344
    38  H    7.987085   7.637158  10.364387   9.806169  10.533851
    39  C    7.625020   6.602710   9.107190   8.803091   9.601802
    40  H    6.613834   5.671763   8.738728   8.282763   9.247544
    41  H    8.350817   7.325526  10.036945   9.779014  10.617687
    42  C    8.009146   6.563050   8.179631   8.151943   8.804957
    43  H    9.058930   7.616918   8.780162   8.885192   9.372581
    44  H    7.489368   6.046670   7.258277   7.203062   7.781559
    45  C    8.025023   6.238621   7.984117   8.096821   8.890044
    46  O    7.053551   5.142195   7.442644   7.440162   8.443591
    47  N    9.273678   7.362617   8.712171   9.039334   9.739777
    48  H    9.510659   7.461214   8.843175   9.248655  10.017123
    49  H   10.088314   8.250318   9.309151   9.696779  10.263903
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756220   0.000000
    28  H    2.810941   3.860868   0.000000
    29  H    3.863771   2.848177   4.225380   0.000000
    30  H    5.413225   4.943920   4.250614   2.564699   0.000000
    31  O    7.771532   8.250702   5.113859   6.832886   4.641012
    32  H    8.440745   8.768275   5.858892   7.166321   4.795822
    33  H    8.236176   8.857580   5.526739   7.519132   5.414417
    34  Cu   5.815913   6.249296   3.268257   5.028416   3.189881
    35  C    7.425180   7.905956   5.380109   7.908458   6.717336
    36  H    7.967568   8.287509   6.174153   8.343671   7.235111
    37  H    6.495504   7.077155   4.605153   7.388907   6.510101
    38  H    8.120001   8.759813   5.938195   8.806106   7.536723
    39  C    7.377083   7.712954   5.111324   7.176747   5.598986
    40  H    7.074208   7.577421   4.557443   6.972973   5.310963
    41  H    8.438800   8.712634   6.132650   7.975231   6.179376
    42  C    6.721079   6.732843   4.809971   6.005733   4.529210
    43  H    7.292816   7.144625   5.663519   6.522113   5.214820
    44  H    5.651159   5.698802   3.898957   5.248797   4.154017
    45  C    7.088165   6.939657   5.130323   5.578822   3.614849
    46  O    6.788845   6.771567   4.628241   5.174966   2.924752
    47  N    8.086749   7.703040   6.352334   6.103376   4.112833
    48  H    8.552286   8.097479   6.834487   6.180386   4.007567
    49  H    8.548147   8.090297   6.960723   6.681119   4.924032
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976546   0.000000
    33  H    0.975756   1.632914   0.000000
    34  Cu   2.006372   2.629120   2.700292   0.000000
    35  C    5.253097   5.408420   5.818450   4.735333   0.000000
    36  H    6.133609   6.173975   6.757759   5.600893   1.096545
    37  H    5.499236   5.811864   6.048084   4.629275   1.098089
    38  H    5.427811   5.612199   5.837354   5.210966   1.095659
    39  C    3.973799   3.998951   4.664465   3.618787   1.542264
    40  H    3.078308   3.294540   3.688211   2.819226   2.175758
    41  H    4.110718   3.906368   4.767746   4.230113   2.173597
    42  C    4.340073   4.295111   5.209104   3.487569   2.565970
    43  H    5.350764   5.201482   6.225337   4.564109   2.794081
    44  H    4.613628   4.768615   5.451023   3.304946   2.788159
    45  C    3.678961   3.433699   4.640210   3.029211   3.916896
    46  O    2.653781   2.530004   3.625288   1.979676   4.536894
    47  N    4.601938   4.121145   5.557294   4.213717   4.841795
    48  H    4.649652   4.058172   5.579349   4.452923   5.765608
    49  H    5.481550   4.989052   6.422786   5.078730   4.844491
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773545   0.000000
    38  H    1.766383   1.775487   0.000000
    39  C    2.191672   2.197804   2.184162   0.000000
    40  H    3.093921   2.544038   2.512695   1.101450   0.000000
    41  H    2.535147   3.096120   2.505036   1.098271   1.764626
    42  C    2.827578   2.833965   3.520045   1.558531   2.189011
    43  H    2.611020   3.159736   3.796956   2.183302   3.089129
    44  H    3.147623   2.609654   3.796724   2.183529   2.536816
    45  C    4.244171   4.233205   4.727875   2.552632   2.774736
    46  O    5.104057   4.733001   5.211333   3.113455   2.844053
    47  N    4.929017   5.284821   5.653902   3.537764   3.947144
    48  H    5.907949   6.208660   6.523054   4.379396   4.635383
    49  H    4.703247   5.352419   5.689070   3.742031   4.388951
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185528   0.000000
    43  H    2.530531   1.095493   0.000000
    44  H    3.086809   1.098586   1.765887   0.000000
    45  C    2.799580   1.515016   2.156076   2.130077   0.000000
    46  O    3.432267   2.465059   3.346775   2.748591   1.297737
    47  N    3.466774   2.467290   2.560012   3.186748   1.342824
    48  H    4.234732   3.403128   3.575763   4.050212   2.053704
    49  H    3.579405   2.655907   2.310093   3.437194   2.064493
                   46         47         48         49
    46  O    0.000000
    47  N    2.269254   0.000000
    48  H    2.489927   1.016663   0.000000
    49  H    3.199449   1.014235   1.740255   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.214748    1.241254    1.652115
      2          6           0        4.726534    1.949624    0.358331
      3          6           0        3.522833    1.284010   -0.246833
      4          6           0        2.170122    1.575561   -0.166225
      5          7           0        3.589971    0.104278   -1.004396
      6          6           0        2.331947   -0.290041   -1.355981
      7          7           0        1.440152    0.585995   -0.854091
      8          6           0        0.728064   -5.619491    0.557363
      9          6           0        0.077771   -4.511708    1.430576
     10          6           0       -0.404264   -3.327571    0.638544
     11          6           0        0.054857   -2.022414    0.552216
     12          7           0       -1.496516   -3.382711   -0.243032
     13          6           0       -1.681691   -2.162286   -0.821918
     14          7           0       -0.745388   -1.308726   -0.359037
     15          1           0        4.431343    1.233874    2.418791
     16          1           0        6.081448    1.772244    2.059348
     17          1           0        5.520709    0.205051    1.460532
     18          1           0        4.470294    2.989454    0.588538
     19          1           0        5.543111    1.985338   -0.375368
     20          1           0        1.696322    2.402466    0.337938
     21          1           0        4.447328   -0.373198   -1.263653
     22          1           0        2.105853   -1.166020   -1.942098
     23          1           0        0.019307   -6.044504   -0.164875
     24          1           0        1.592008   -5.234446    0.003343
     25          1           0        1.073782   -6.437721    1.197506
     26          1           0        0.804609   -4.155782    2.168872
     27          1           0       -0.758121   -4.939451    2.001405
     28          1           0        0.877666   -1.566663    1.076847
     29          1           0       -2.059327   -4.207654   -0.424177
     30          1           0       -2.456740   -1.930013   -1.534174
     31          8           0       -0.475776    2.233064   -2.066688
     32          1           0       -1.311015    2.655880   -2.344616
     33          1           0        0.315633    2.622828   -2.483648
     34         29           0       -0.533491    0.552167   -0.972713
     35          6           0       -1.440343    2.865799    3.058181
     36          1           0       -2.284390    3.018302    3.741365
     37          1           0       -0.873888    1.994546    3.412929
     38          1           0       -0.793204    3.746477    3.136192
     39          6           0       -1.925544    2.674421    1.606792
     40          1           0       -1.057751    2.557092    0.938689
     41          1           0       -2.460097    3.574327    1.274193
     42          6           0       -2.860274    1.434753    1.470698
     43          1           0       -3.727567    1.557616    2.128584
     44          1           0       -2.323413    0.536664    1.805524
     45          6           0       -3.311095    1.208891    0.042055
     46          8           0       -2.476281    0.927478   -0.910843
     47          7           0       -4.612854    1.333530   -0.263009
     48          1           0       -4.931067    1.206824   -1.220239
     49          1           0       -5.304675    1.567911    0.440640
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2173601      0.1890202      0.1283588
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.2523855324 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50560.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000078    0.000174   -0.000208 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140022     A.U. after   13 cycles
            NFock= 13  Conv=0.55D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50560.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000035102   -0.000089512    0.000000208
      3        6           0.000040062    0.000074309    0.000125345
      4        6           0.000023059   -0.000036194    0.000021773
      5        7          -0.000020597   -0.000025668   -0.000173890
      6        6           0.000103703    0.000058356    0.000317338
      7        7          -0.000054530   -0.000093911   -0.000479263
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000020710    0.000025680   -0.000005998
     10        6          -0.000056012    0.000049645    0.000041995
     11        6           0.000127925    0.000088584   -0.000118978
     12        7           0.000004861   -0.000111025   -0.000064281
     13        6           0.000048124   -0.000129117    0.000058971
     14        7           0.000054575    0.000165394   -0.000014806
     15        1          -0.000001955   -0.000011286   -0.000004419
     16        1          -0.000005579    0.000006644    0.000003764
     17        1           0.000020149   -0.000008710   -0.000029817
     18        1          -0.000018005   -0.000002205   -0.000027800
     19        1          -0.000001558    0.000013173    0.000011634
     20        1          -0.000007910   -0.000009168    0.000027175
     21        1          -0.000009317    0.000017751   -0.000060827
     22        1          -0.000025156    0.000014007   -0.000047562
     23        1           0.000010832   -0.000008885   -0.000007935
     24        1          -0.000024036   -0.000000140   -0.000004791
     25        1           0.000011151    0.000006495    0.000010134
     26        1          -0.000018191    0.000024347    0.000018890
     27        1          -0.000013010   -0.000005392    0.000004048
     28        1           0.000004751   -0.000064101    0.000057546
     29        1          -0.000008165    0.000042829    0.000000605
     30        1          -0.000002366    0.000033305   -0.000038096
     31        8           0.000159776   -0.000014543    0.000153190
     32        1           0.000066834   -0.000046909   -0.000022284
     33        1          -0.000031297    0.000018644   -0.000074358
     34       29          -0.000178592   -0.000055427    0.000601105
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000010561   -0.000012803    0.000048587
     37        1           0.000000626   -0.000035202    0.000003455
     38        1          -0.000031828   -0.000020596   -0.000000450
     39        6          -0.000275023    0.000154099    0.000100164
     40        1           0.000061230   -0.000047811   -0.000018803
     41        1           0.000048044   -0.000027372   -0.000015195
     42        6           0.000216960    0.000111656   -0.000107296
     43        1          -0.000069858   -0.000020793    0.000021561
     44        1           0.000023875    0.000031261   -0.000030818
     45        6           0.000130410   -0.000717789    0.000097135
     46        8          -0.000316064    0.000349417   -0.000345652
     47        7          -0.000051052    0.000330366   -0.000060076
     48        1           0.000019895   -0.000007689    0.000022716
     49        1          -0.000046043    0.000005940    0.000041028
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000717789 RMS     0.000123184

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000319063 RMS     0.000054182
 Search for a local minimum.
 Step number  20 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20
 DE= -8.62D-06 DEPred=-6.19D-06 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 4.30D-02 DXNew= 5.0454D+00 1.2893D-01
 Trust test= 1.39D+00 RLast= 4.30D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00133   0.00209   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00282   0.00412   0.00592   0.00663   0.00844
     Eigenvalues ---    0.01098   0.01245   0.01442   0.01569   0.01799
     Eigenvalues ---    0.01895   0.01931   0.01954   0.01971   0.02222
     Eigenvalues ---    0.02257   0.02291   0.02321   0.02402   0.02482
     Eigenvalues ---    0.02698   0.03336   0.03595   0.03796   0.03985
     Eigenvalues ---    0.04067   0.04317   0.04384   0.04735   0.04921
     Eigenvalues ---    0.05235   0.05306   0.05318   0.05347   0.05351
     Eigenvalues ---    0.05428   0.05470   0.05500   0.05562   0.05586
     Eigenvalues ---    0.06742   0.07647   0.08217   0.09285   0.09457
     Eigenvalues ---    0.09605   0.11979   0.12227   0.12413   0.12822
     Eigenvalues ---    0.12958   0.12975   0.13323   0.14238   0.15563
     Eigenvalues ---    0.15925   0.15986   0.15993   0.15995   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16009   0.16021   0.16029   0.16041   0.16053
     Eigenvalues ---    0.16067   0.16110   0.16207   0.16444   0.18124
     Eigenvalues ---    0.21270   0.21999   0.22022   0.22626   0.22945
     Eigenvalues ---    0.22954   0.23686   0.24100   0.24169   0.24835
     Eigenvalues ---    0.25029   0.25494   0.27119   0.27404   0.27829
     Eigenvalues ---    0.28454   0.30262   0.31787   0.32271   0.32738
     Eigenvalues ---    0.33496   0.33600   0.33838   0.33862   0.33892
     Eigenvalues ---    0.33953   0.33954   0.33979   0.33991   0.34058
     Eigenvalues ---    0.34111   0.34170   0.34184   0.34191   0.34213
     Eigenvalues ---    0.34238   0.36175   0.36276   0.36352   0.36407
     Eigenvalues ---    0.39651   0.40110   0.42689   0.42916   0.44938
     Eigenvalues ---    0.45087   0.45142   0.45161   0.45322   0.45536
     Eigenvalues ---    0.50170   0.50901   0.51463   0.51644   0.53309
     Eigenvalues ---    0.53724   0.56730   0.688251000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-2.28445320D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.96497   -0.80874   -0.39647    0.19049    0.04974
 Iteration  1 RMS(Cart)=  0.00683432 RMS(Int)=  0.00001371
 Iteration  2 RMS(Cart)=  0.00003494 RMS(Int)=  0.00000559
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000559
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00003   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071  -0.00002   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00003   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00004   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00002   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00011   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00009   0.00000   0.00000   0.00000   4.72043
    R1        2.93609   0.00000  -0.00005  -0.00005  -0.00010   2.93599
    R2        2.07144   0.00001  -0.00006   0.00002  -0.00004   2.07140
    R3        2.06919   0.00001   0.00015  -0.00007   0.00008   2.06928
    R4        2.07357   0.00001   0.00007  -0.00010  -0.00003   2.07354
    R5        2.83973  -0.00004  -0.00024   0.00005  -0.00019   2.83954
    R6        2.07001   0.00002   0.00012  -0.00007   0.00005   2.07006
    R7        2.07559   0.00000   0.00003  -0.00006  -0.00003   2.07557
    R8        2.61939   0.00000  -0.00014   0.00004  -0.00011   2.61928
    R9        2.65248   0.00002   0.00003  -0.00003   0.00001   2.65248
   R10        2.66261  -0.00004  -0.00031   0.00000  -0.00030   2.66230
   R11        2.03744   0.00002   0.00004   0.00000   0.00004   2.03748
   R12        2.57844  -0.00002   0.00012  -0.00001   0.00011   2.57855
   R13        1.91810   0.00002   0.00006  -0.00002   0.00004   1.91815
   R14        2.54562   0.00005   0.00008   0.00004   0.00012   2.54574
   R15        2.03704  -0.00001   0.00000   0.00000   0.00000   2.03704
   R16        3.73692  -0.00011  -0.00094  -0.00005  -0.00100   3.73593
   R17        2.93520  -0.00004   0.00037  -0.00036   0.00002   2.93522
   R18        2.07405   0.00002   0.00011  -0.00012  -0.00002   2.07403
   R19        2.07147   0.00002   0.00006  -0.00010  -0.00004   2.07143
   R20        2.06906   0.00002   0.00003   0.00000   0.00003   2.06909
   R21        2.84204   0.00000  -0.00007   0.00011   0.00005   2.84209
   R22        2.07014   0.00003   0.00010  -0.00008   0.00002   2.07016
   R23        2.07657   0.00000   0.00009  -0.00015  -0.00007   2.07651
   R24        2.61963  -0.00009  -0.00015  -0.00007  -0.00021   2.61941
   R25        2.65453   0.00009   0.00027   0.00000   0.00027   2.65480
   R26        2.65916  -0.00004  -0.00004   0.00004   0.00000   2.65916
   R27        2.03526  -0.00001   0.00001  -0.00005  -0.00004   2.03522
   R28        2.57644  -0.00001   0.00002  -0.00007  -0.00005   2.57638
   R29        1.91796  -0.00001   0.00003  -0.00006  -0.00003   1.91793
   R30        2.54902   0.00006   0.00013  -0.00006   0.00007   2.54909
   R31        2.03702   0.00001   0.00002  -0.00002   0.00000   2.03702
   R32        3.72445   0.00009  -0.00010   0.00007  -0.00003   3.72442
   R33        1.84540   0.00006   0.00006  -0.00007  -0.00001   1.84539
   R34        1.84391   0.00007   0.00020  -0.00012   0.00008   1.84399
   R35        3.79149  -0.00015  -0.00048   0.00028  -0.00020   3.79129
   R36        3.74105  -0.00012  -0.00101  -0.00038  -0.00140   3.73964
   R37        2.07217   0.00004   0.00012  -0.00004   0.00008   2.07225
   R38        2.07509  -0.00002   0.00009  -0.00012  -0.00003   2.07505
   R39        2.07049   0.00003   0.00001   0.00001   0.00002   2.07052
   R40        2.91446  -0.00007  -0.00018  -0.00001  -0.00019   2.91427
   R41        2.08144  -0.00004  -0.00029   0.00005  -0.00024   2.08120
   R42        2.07543   0.00001   0.00009  -0.00012  -0.00003   2.07540
   R43        2.94520   0.00009   0.00117   0.00012   0.00128   2.94648
   R44        2.07018   0.00002   0.00003  -0.00004  -0.00001   2.07017
   R45        2.07603   0.00002  -0.00005  -0.00009  -0.00014   2.07589
   R46        2.86297  -0.00010  -0.00065   0.00013  -0.00052   2.86245
   R47        2.45237   0.00020   0.00068   0.00009   0.00078   2.45315
   R48        2.53757  -0.00032  -0.00061  -0.00013  -0.00074   2.53683
   R49        1.92121  -0.00001   0.00001  -0.00003  -0.00001   1.92120
   R50        1.91663   0.00002   0.00010  -0.00004   0.00006   1.91669
    A1        1.94004  -0.00001   0.00005  -0.00014  -0.00009   1.93995
    A2        1.91486   0.00002   0.00004   0.00015   0.00019   1.91505
    A3        1.95279  -0.00005   0.00006  -0.00035  -0.00029   1.95250
    A4        1.88476   0.00000  -0.00007   0.00009   0.00003   1.88479
    A5        1.89129   0.00002   0.00004   0.00002   0.00006   1.89135
    A6        1.87777   0.00002  -0.00013   0.00025   0.00012   1.87788
    A7        1.96611  -0.00001  -0.00028  -0.00014  -0.00041   1.96569
    A8        1.90847   0.00002   0.00007  -0.00007   0.00000   1.90847
    A9        1.91501  -0.00001   0.00033  -0.00014   0.00018   1.91520
   A10        1.89413   0.00001  -0.00003   0.00016   0.00013   1.89426
   A11        1.91868   0.00001   0.00009   0.00013   0.00022   1.91890
   A12        1.85816  -0.00001  -0.00018   0.00007  -0.00011   1.85806
   A13        2.29846  -0.00007  -0.00062  -0.00027  -0.00089   2.29756
   A14        2.15474   0.00005   0.00063   0.00020   0.00083   2.15557
   A15        1.82849   0.00001   0.00003   0.00002   0.00006   1.82855
   A16        1.90655  -0.00001   0.00010  -0.00010   0.00000   1.90655
   A17        2.23619   0.00000  -0.00010  -0.00003  -0.00012   2.23607
   A18        2.14036   0.00001  -0.00001   0.00012   0.00010   2.14047
   A19        1.91545  -0.00001  -0.00012   0.00008  -0.00004   1.91541
   A20        2.18173   0.00001   0.00009   0.00000   0.00009   2.18182
   A21        2.18588   0.00000   0.00002  -0.00007  -0.00004   2.18584
   A22        1.90333  -0.00001  -0.00004  -0.00012  -0.00016   1.90317
   A23        2.17528  -0.00001   0.00006  -0.00004   0.00002   2.17530
   A24        2.20458   0.00002  -0.00003   0.00016   0.00014   2.20472
   A25        1.87093   0.00001   0.00002   0.00012   0.00014   1.87107
   A26        2.16322  -0.00008   0.00028  -0.00050  -0.00023   2.16299
   A27        2.24882   0.00007  -0.00029   0.00037   0.00009   2.24891
   A28        1.95602   0.00000   0.00001  -0.00007  -0.00006   1.95596
   A29        1.94291  -0.00003  -0.00008  -0.00021  -0.00029   1.94262
   A30        1.91399   0.00001   0.00000   0.00007   0.00007   1.91406
   A31        1.88851   0.00001   0.00010   0.00003   0.00013   1.88864
   A32        1.87470   0.00000   0.00002   0.00006   0.00007   1.87478
   A33        1.88508   0.00001  -0.00004   0.00014   0.00009   1.88518
   A34        1.98195  -0.00001  -0.00026   0.00020  -0.00005   1.98190
   A35        1.91010   0.00000  -0.00020   0.00013  -0.00006   1.91004
   A36        1.91016   0.00000   0.00047  -0.00045   0.00002   1.91018
   A37        1.88785   0.00001   0.00011   0.00019   0.00030   1.88815
   A38        1.91372  -0.00001  -0.00010  -0.00010  -0.00019   1.91353
   A39        1.85572   0.00000  -0.00002   0.00002   0.00000   1.85571
   A40        2.30223  -0.00004   0.00031  -0.00002   0.00030   2.30253
   A41        2.15175   0.00006  -0.00041   0.00024  -0.00017   2.15157
   A42        1.82906  -0.00002   0.00011  -0.00024  -0.00012   1.82893
   A43        1.90656   0.00005  -0.00001   0.00014   0.00014   1.90670
   A44        2.24094  -0.00004   0.00011  -0.00016  -0.00004   2.24090
   A45        2.13565  -0.00001  -0.00012   0.00001  -0.00010   2.13555
   A46        1.91446   0.00000  -0.00017   0.00024   0.00007   1.91453
   A47        2.18351  -0.00003  -0.00008  -0.00019  -0.00027   2.18325
   A48        2.18520   0.00003   0.00025  -0.00006   0.00019   2.18539
   A49        1.90335  -0.00003   0.00004  -0.00013  -0.00009   1.90326
   A50        2.17863   0.00003   0.00004   0.00017   0.00022   2.17885
   A51        2.20121   0.00000  -0.00009  -0.00004  -0.00013   2.20108
   A52        1.87133   0.00000   0.00002  -0.00002   0.00000   1.87133
   A53        2.23873   0.00003  -0.00029   0.00002  -0.00025   2.23848
   A54        2.17153  -0.00003   0.00031  -0.00003   0.00027   2.17180
   A55        1.98138   0.00000   0.00010  -0.00005   0.00006   1.98144
   A56        2.08669  -0.00008   0.00029   0.00023   0.00052   2.08721
   A57        2.20307   0.00007  -0.00011  -0.00050  -0.00060   2.20247
   A58        1.67577  -0.00007   0.00064   0.00033   0.00096   1.67672
   A59        1.56046   0.00013  -0.00054  -0.00095  -0.00151   1.55895
   A60        2.91456  -0.00003  -0.00136   0.00056  -0.00082   2.91374
   A61        2.87203  -0.00015  -0.00148   0.00019  -0.00128   2.87075
   A62        1.63460   0.00012   0.00239   0.00075   0.00314   1.63774
   A63        1.45699  -0.00016  -0.00244  -0.00063  -0.00306   1.45393
   A64        1.88193  -0.00003  -0.00018  -0.00010  -0.00029   1.88164
   A65        1.87390  -0.00003   0.00003  -0.00018  -0.00015   1.87376
   A66        1.94059   0.00004   0.00004   0.00013   0.00017   1.94076
   A67        1.88605   0.00001   0.00048  -0.00016   0.00032   1.88637
   A68        1.94750   0.00001   0.00006   0.00002   0.00008   1.94758
   A69        1.93110   0.00000  -0.00041   0.00027  -0.00014   1.93096
   A70        1.91365   0.00007   0.00081   0.00018   0.00098   1.91463
   A71        1.91393   0.00003   0.00018  -0.00001   0.00017   1.91410
   A72        1.94933  -0.00004   0.00012   0.00008   0.00020   1.94954
   A73        1.86196   0.00000   0.00008  -0.00003   0.00005   1.86200
   A74        1.91222  -0.00002  -0.00071   0.00015  -0.00056   1.91165
   A75        1.91069  -0.00003  -0.00048  -0.00037  -0.00085   1.90985
   A76        1.91046  -0.00008  -0.00002  -0.00034  -0.00036   1.91010
   A77        1.90767   0.00000  -0.00006  -0.00011  -0.00016   1.90751
   A78        1.95993   0.00007  -0.00169   0.00039  -0.00131   1.95863
   A79        1.87082   0.00003   0.00061   0.00003   0.00063   1.87145
   A80        1.92564   0.00003   0.00120  -0.00013   0.00107   1.92671
   A81        1.88698  -0.00005   0.00006   0.00015   0.00021   1.88719
   A82        2.13332  -0.00023  -0.00203   0.00018  -0.00187   2.13145
   A83        2.08158   0.00019   0.00153   0.00006   0.00159   2.08317
   A84        2.06795   0.00004   0.00047  -0.00020   0.00028   2.06823
   A85        2.10106   0.00005  -0.00009   0.00028   0.00019   2.10125
   A86        2.12362  -0.00008  -0.00016  -0.00018  -0.00035   2.12327
   A87        2.05841   0.00002   0.00025  -0.00009   0.00016   2.05857
   A88        2.74638   0.00001  -0.00261  -0.00021  -0.00285   2.74354
   A89        2.38353   0.00022   0.00218  -0.00079   0.00138   2.38490
    D1       -1.04393   0.00000  -0.00061  -0.00068  -0.00129  -1.04522
    D2        1.06368   0.00001  -0.00078  -0.00062  -0.00140   1.06228
    D3        3.09564   0.00000  -0.00078  -0.00065  -0.00142   3.09421
    D4       -3.12732  -0.00001  -0.00059  -0.00080  -0.00139  -3.12871
    D5       -1.01971   0.00000  -0.00076  -0.00074  -0.00150  -1.02120
    D6        1.01225   0.00000  -0.00075  -0.00077  -0.00152   1.01073
    D7        1.07314  -0.00002  -0.00049  -0.00099  -0.00148   1.07167
    D8       -3.10243   0.00000  -0.00066  -0.00093  -0.00159  -3.10402
    D9       -1.07048  -0.00001  -0.00065  -0.00096  -0.00161  -1.07209
   D10        1.71347   0.00002  -0.00280  -0.00648  -0.00928   1.70418
   D11       -1.35999  -0.00001  -0.00375  -0.00533  -0.00908  -1.36907
   D12       -0.40234   0.00000  -0.00269  -0.00641  -0.00910  -0.41144
   D13        2.80739  -0.00003  -0.00364  -0.00526  -0.00890   2.79849
   D14       -2.42816   0.00000  -0.00251  -0.00666  -0.00917  -2.43733
   D15        0.78157  -0.00003  -0.00346  -0.00551  -0.00897   0.77260
   D16       -3.07632  -0.00002  -0.00021   0.00116   0.00094  -3.07537
   D17        0.05165  -0.00001  -0.00118   0.00054  -0.00064   0.05101
   D18        0.00650   0.00001   0.00063   0.00018   0.00080   0.00730
   D19        3.13446   0.00002  -0.00034  -0.00044  -0.00078   3.13369
   D20        3.08652  -0.00005  -0.00023  -0.00132  -0.00155   3.08497
   D21       -0.07164  -0.00002  -0.00040  -0.00082  -0.00122  -0.07286
   D22       -0.00248  -0.00007  -0.00093  -0.00042  -0.00135  -0.00383
   D23        3.12256  -0.00004  -0.00111   0.00008  -0.00103   3.12153
   D24       -0.00829   0.00005  -0.00011   0.00013   0.00002  -0.00827
   D25        3.11256   0.00003   0.00063  -0.00032   0.00031   3.11287
   D26       -3.13715   0.00004   0.00079   0.00070   0.00149  -3.13566
   D27       -0.01630   0.00002   0.00154   0.00025   0.00179  -0.01451
   D28       -0.00265   0.00010   0.00090   0.00052   0.00142  -0.00123
   D29        3.13932   0.00000  -0.00007   0.00039   0.00032   3.13963
   D30       -3.12764   0.00007   0.00107   0.00002   0.00109  -3.12655
   D31        0.01433  -0.00003   0.00010  -0.00011  -0.00001   0.01432
   D32        0.00662  -0.00009  -0.00048  -0.00040  -0.00087   0.00574
   D33       -3.11288  -0.00007  -0.00128   0.00010  -0.00118  -3.11406
   D34       -3.13536   0.00001   0.00051  -0.00026   0.00025  -3.13511
   D35        0.02833   0.00004  -0.00029   0.00023  -0.00006   0.02827
   D36       -2.23460  -0.00009   0.00026   0.00315   0.00340  -2.23119
   D37        1.15992   0.00005   0.00180   0.00318   0.00500   1.16491
   D38        0.17061   0.00014   0.01370   0.01306   0.02675   0.19736
   D39        0.88155  -0.00012   0.00118   0.00259   0.00376   0.88531
   D40       -2.00712   0.00002   0.00272   0.00262   0.00535  -2.00177
   D41       -2.99643   0.00011   0.01462   0.01250   0.02711  -2.96932
   D42       -1.08209   0.00001  -0.00147   0.00186   0.00039  -1.08171
   D43        3.08979   0.00000  -0.00130   0.00138   0.00008   3.08988
   D44        1.06262   0.00000  -0.00143   0.00154   0.00011   1.06273
   D45        1.03570   0.00001  -0.00139   0.00169   0.00031   1.03600
   D46       -1.07560   0.00000  -0.00122   0.00122   0.00000  -1.07560
   D47       -3.10278   0.00000  -0.00134   0.00138   0.00003  -3.10275
   D48        3.12072   0.00001  -0.00149   0.00178   0.00028   3.12101
   D49        1.00943   0.00000  -0.00132   0.00130  -0.00002   1.00941
   D50       -1.01775   0.00000  -0.00145   0.00146   0.00001  -1.01774
   D51       -1.91602  -0.00002   0.00151  -0.00079   0.00072  -1.91531
   D52        1.20426  -0.00001   0.00250  -0.00153   0.00096   1.20522
   D53        0.20772  -0.00002   0.00117  -0.00035   0.00082   0.20854
   D54       -2.95518  -0.00001   0.00216  -0.00110   0.00106  -2.95412
   D55        2.22441  -0.00002   0.00116  -0.00028   0.00088   2.22529
   D56       -0.93849  -0.00001   0.00214  -0.00102   0.00112  -0.93737
   D57        3.12507   0.00003   0.00073  -0.00041   0.00033   3.12540
   D58       -0.02560  -0.00003  -0.00003  -0.00076  -0.00079  -0.02639
   D59        0.00190   0.00002  -0.00011   0.00023   0.00012   0.00202
   D60        3.13441  -0.00004  -0.00087  -0.00012  -0.00099   3.13342
   D61       -3.13032  -0.00002  -0.00054   0.00026  -0.00028  -3.13061
   D62        0.00675  -0.00003  -0.00050  -0.00050  -0.00100   0.00575
   D63       -0.00513  -0.00001   0.00022  -0.00032  -0.00009  -0.00523
   D64        3.13194  -0.00002   0.00026  -0.00107  -0.00081   3.13114
   D65        0.00197  -0.00002  -0.00004  -0.00007  -0.00011   0.00187
   D66       -3.08054  -0.00004  -0.00097   0.00044  -0.00053  -3.08107
   D67       -3.13119   0.00004   0.00067   0.00026   0.00093  -3.13027
   D68        0.06948   0.00002  -0.00026   0.00077   0.00051   0.06999
   D69        0.00659   0.00000  -0.00026   0.00028   0.00003   0.00662
   D70       -3.13480  -0.00001  -0.00007  -0.00089  -0.00096  -3.13576
   D71       -3.13048   0.00001  -0.00029   0.00104   0.00075  -3.12974
   D72        0.01132   0.00000  -0.00011  -0.00014  -0.00024   0.01107
   D73       -0.00521   0.00001   0.00018  -0.00013   0.00005  -0.00516
   D74        3.08016   0.00003   0.00104  -0.00061   0.00042   3.08058
   D75        3.13617   0.00002  -0.00001   0.00107   0.00105   3.13723
   D76       -0.06165   0.00004   0.00085   0.00058   0.00143  -0.06022
   D77        0.55727   0.00000   0.00218  -0.00347  -0.00127   0.55600
   D78        2.47745   0.00003   0.00028  -0.00572  -0.00544   2.47201
   D79       -2.43226  -0.00002   0.00083  -0.00551  -0.00470  -2.43696
   D80       -2.51590  -0.00003   0.00112  -0.00288  -0.00175  -2.51765
   D81       -0.59572   0.00000  -0.00079  -0.00513  -0.00591  -0.60163
   D82        0.77776  -0.00005  -0.00023  -0.00492  -0.00518   0.77258
   D83       -3.08466  -0.00001   0.00131  -0.00250  -0.00120  -3.08585
   D84        1.26368  -0.00003   0.00298  -0.00042   0.00256   1.26624
   D85       -0.13353  -0.00003   0.00165  -0.00080   0.00087  -0.13267
   D86        0.23440   0.00002  -0.00088  -0.00017  -0.00105   0.23335
   D87       -1.70044   0.00001   0.00079   0.00192   0.00270  -1.69774
   D88       -3.09766   0.00001  -0.00054   0.00154   0.00101  -3.09665
   D89       -0.35855  -0.00007  -0.00537  -0.00583  -0.01122  -0.36977
   D90        2.80942   0.00002  -0.00497  -0.00563  -0.01061   2.79881
   D91        1.44915  -0.00001  -0.00094  -0.00323  -0.00416   1.44499
   D92       -1.66607   0.00008  -0.00053  -0.00303  -0.00355  -1.66962
   D93       -1.96045  -0.00016  -0.00239  -0.00302  -0.00541  -1.96586
   D94        1.20752  -0.00007  -0.00198  -0.00283  -0.00480   1.20272
   D95        3.10897   0.00002   0.00148  -0.00067   0.00081   3.10978
   D96        1.07007  -0.00003   0.00082  -0.00073   0.00008   1.07015
   D97       -1.05120   0.00001   0.00122  -0.00031   0.00090  -1.05030
   D98       -1.07237   0.00002   0.00132  -0.00070   0.00061  -1.07176
   D99       -3.11128  -0.00004   0.00065  -0.00076  -0.00011  -3.11139
   D100       1.05064   0.00000   0.00105  -0.00034   0.00071   1.05134
   D101       1.02823   0.00003   0.00169  -0.00072   0.00097   1.02920
   D102      -1.01068  -0.00002   0.00102  -0.00078   0.00025  -1.01043
   D103      -3.13195   0.00002   0.00142  -0.00036   0.00107  -3.13088
   D104       1.02722  -0.00003   0.00363  -0.00249   0.00114   1.02836
   D105      -1.01693  -0.00003   0.00294  -0.00227   0.00067  -1.01626
   D106      -3.11097  -0.00001   0.00399  -0.00263   0.00136  -3.10961
   D107      -3.13213   0.00001   0.00424  -0.00212   0.00212  -3.13001
   D108       1.10691   0.00002   0.00355  -0.00190   0.00165   1.10857
   D109      -0.98713   0.00003   0.00460  -0.00226   0.00234  -0.98479
   D110      -1.09592  -0.00002   0.00365  -0.00228   0.00137  -1.09456
   D111      -3.14007  -0.00002   0.00296  -0.00206   0.00090  -3.13917
   D112       1.04907   0.00000   0.00401  -0.00242   0.00159   1.05066
   D113       1.10497   0.00001   0.00561   0.00106   0.00667   1.11164
   D114      -2.00827   0.00002   0.00706  -0.00043   0.00664  -2.00164
   D115      -3.04179  -0.00002   0.00527   0.00081   0.00607  -3.03572
   D116       0.12815  -0.00002   0.00672  -0.00068   0.00604   0.13419
   D117      -1.00105   0.00000   0.00670   0.00086   0.00755  -0.99350
   D118       2.16889   0.00000   0.00815  -0.00063   0.00752   2.17641
   D119       3.11690   0.00002  -0.00114   0.00092  -0.00023   3.11668
   D120      -0.00889   0.00001  -0.00049   0.00025  -0.00025  -0.00914
   D121       0.00260   0.00002   0.00030  -0.00052  -0.00022   0.00237
   D122      -3.12320   0.00002   0.00094  -0.00119  -0.00024  -3.12344
         Item               Value     Threshold  Converged?
 Maximum Force            0.000319     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.027075     0.001800     NO 
 RMS     Displacement     0.006831     0.001200     NO 
 Predicted change in Energy=-5.479712D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.150697    2.780884    0.368673
      3          6           0       -2.901323    2.067735   -0.065316
      4          6           0       -2.578570    0.720554   -0.111165
      5          7           0       -1.729359    2.730153   -0.462669
      6          6           0       -0.751050    1.816776   -0.728255
      7          7           0       -1.237379    0.578151   -0.518268
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.227214    1.114291    3.067633
     10          6           0        2.603027    0.312198    1.959047
     11          6           0        1.292474    0.199774    1.521805
     12          7           0        3.341273   -0.514463    1.095768
     13          6           0        2.504679   -1.097102    0.190558
     14          7           0        1.243974   -0.676900    0.422165
     15          1           0       -3.898426    2.486822    2.535296
     16          1           0       -4.998920    3.805858    2.098181
     17          1           0       -3.251280    4.036819    1.950318
     18          1           0       -4.994622    2.087670    0.283804
     19          1           0       -4.362774    3.614442   -0.314378
     20          1           0       -3.206076   -0.122697    0.128936
     21          1           0       -1.631275    3.736400   -0.552948
     22          1           0        0.246240    2.064412   -1.053959
     23          1           0        4.964004    1.934202    1.967876
     24          1           0        3.533021    2.987806    1.950615
     25          1           0        4.515764    2.838462    3.418459
     26          1           0        2.423253    1.509365    3.698226
     27          1           0        3.826594    0.453548    3.709203
     28          1           0        0.411044    0.671969    1.921843
     29          1           0        4.345911   -0.652405    1.137506
     30          1           0        2.814238   -1.781851   -0.582263
     31          8           0       -1.530236   -1.635682   -2.207262
     32          1           0       -1.463134   -2.517397   -2.621635
     33          1           0       -2.114312   -1.021472   -2.690773
     34         29           0       -0.313331   -1.161671   -0.684253
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.796773   -4.473795    3.086221
     37          1           0       -2.459178   -2.732885    3.097596
     38          1           0       -3.944854   -3.352632    2.348097
     39          6           0       -2.155197   -3.689872    1.142624
     40          1           0       -2.279661   -2.763879    0.559563
     41          1           0       -2.617956   -4.495689    0.557235
     42          6           0       -0.636203   -3.989452    1.327135
     43          1           0       -0.514098   -4.917019    1.897049
     44          1           0       -0.176113   -3.183515    1.914940
     45          6           0        0.094100   -4.083294    0.003392
     46          8           0        0.196668   -3.070148   -0.801720
     47          7           0        0.628149   -5.256354   -0.371902
     48          1           0        1.102836   -5.342558   -1.266792
     49          1           0        0.562276   -6.082529    0.212763
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553656   0.000000
     3  C    2.543223   1.502618   0.000000
     4  C    3.557104   2.635676   1.386063   0.000000
     5  N    3.319694   2.560582   1.403634   2.209797   0.000000
     6  C    4.440504   3.700048   2.264099   2.218634   1.364508
     7  N    4.575202   3.758473   2.278758   1.408831   2.208223
     8  C    8.270346   8.563408   7.492902   7.373551   6.593433
     9  C    7.712486   8.030908   6.948626   6.630755   6.296162
    10  C    7.308482   7.364542   6.121914   5.594772   5.520941
    11  C    6.198706   6.133510   4.857589   4.233531   4.412758
    12  N    8.363856   8.216908   6.854624   6.166562   6.218325
    13  C    8.074930   7.704838   6.269492   5.406878   5.744707
    14  N    6.782810   6.407933   4.995413   4.104773   4.607782
    15  H    1.096139   2.200992   2.816563   3.444630   3.708350
    16  H    1.095014   2.182029   3.478750   4.500934   4.290119
    17  H    1.097270   2.210865   2.839462   3.962306   3.137854
    18  H    2.177494   1.095426   2.122306   2.803982   3.410564
    19  H    2.184607   1.098342   2.142469   3.405770   2.781876
    20  H    3.922494   3.062771   2.220045   1.078186   3.266411
    21  H    3.429202   2.847785   2.152963   3.191844   1.015039
    22  H    5.330160   4.676565   3.299178   3.267164   2.166985
    23  H    9.131053   9.292582   8.124966   7.917434   7.165346
    24  H    7.602814   7.847603   6.805240   6.836879   5.795081
    25  H    8.736716   9.187604   8.230669   8.202034   7.353670
    26  H    6.985179   7.477934   6.544245   6.336554   6.003962
    27  H    8.597542   8.956159   7.881463   7.462749   7.311365
    28  H    5.192765   5.260165   4.107157   3.615698   3.808326
    29  H    9.319491   9.196245   7.833796   7.168866   7.135206
    30  H    8.887897   8.380522   6.910441   5.963752   6.404432
    31  O    6.864945   5.745286   4.492562   3.323323   4.705717
    32  H    7.777024   6.651069   5.443032   4.246291   5.680562
    33  H    6.553723   5.288192   4.129843   3.147152   4.380333
    34  Cu   6.351210   5.601587   4.184478   3.000418   4.147352
    35  C    6.993311   6.801337   6.176684   5.015091   7.039101
    36  H    7.983562   7.864384   7.261868   6.103453   8.101287
    37  H    6.377398   6.380432   5.765888   4.715574   6.561472
    38  H    6.681699   6.448295   6.024442   4.950307   7.057556
    39  C    7.285036   6.815549   5.930081   4.604681   6.631367
    40  H    6.453625   5.855050   4.911357   3.560968   5.615352
    41  H    8.036952   7.438640   6.598970   5.259040   7.351367
    42  C    8.076871   7.688158   6.615075   5.293926   7.039282
    43  H    8.957644   8.649768   7.637834   6.330655   8.094712
    44  H    7.566010   7.332279   6.238896   5.011852   6.560265
    45  C    8.673443   8.078902   6.841961   5.498476   7.068611
    46  O    8.107242   7.382681   6.044641   4.748498   6.121113
    47  N   10.008965   9.379926   8.135936   6.787817   8.327687
    48  H   10.539395   9.811456   8.508189   7.186762   8.592823
    49  H   10.590993  10.039747   8.860060   7.500119   9.130781
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347147   0.000000
     8  C    5.890964   6.405532   0.000000
     9  C    5.543359   5.751411   1.553254   0.000000
    10  C    4.553590   4.577832   2.557654   1.503970   0.000000
    11  C    3.442885   3.271884   3.659295   2.639913   1.386134
    12  N    5.050627   4.976241   3.254998   2.560098   1.404858
    13  C    4.464826   4.160758   4.434441   3.699983   2.263482
    14  N    3.394408   2.935419   4.646899   3.760334   2.277575
    15  H    4.583198   4.477549   8.012992   7.276124   6.879677
    16  H    5.476275   5.604738   9.248378   8.709400   8.367474
    17  H    4.284215   4.702351   7.593138   7.194473   6.938717
    18  H    4.370990   4.127813   9.389666   8.734744   7.980164
    19  H    4.055546   4.362193   9.047884   8.677366   8.037143
    20  H    3.243993   2.187654   8.079980   7.180063   6.106072
    21  H    2.119076   3.182906   6.692983   6.602195   5.997049
    22  H    1.077957   2.167270   5.298755   5.174597   4.207482
    23  H    6.320185   6.817399   1.097531   2.213178   2.864469
    24  H    5.186609   5.887150   1.096155   2.202568   2.832638
    25  H    6.780739   7.328403   1.094914   2.180873   3.488619
    26  H    5.455679   5.660937   2.178335   1.095484   2.119026
    27  H    6.519528   6.597792   2.180926   1.098840   2.140127
    28  H    3.111923   2.946225   4.088596   3.072344   2.221623
    29  H    5.962964   5.952226   3.275180   2.845714   2.154770
    30  H    5.067811   4.689276   5.304019   4.677598   3.299683
    31  O    3.835891   2.799914   8.365306   7.617099   6.183544
    32  H    4.782992   3.749338   9.002526   8.219263   6.747067
    33  H    3.710204   2.836826   8.792948   8.139571   6.756685
    34  Cu   3.010761   1.976967   6.482436   5.638450   4.202912
    35  C    6.614752   5.370891   9.108031   7.705253   6.727761
    36  H    7.635869   6.398922   9.680541   8.216780   7.303019
    37  H    6.185003   5.052744   8.286446   6.865618   6.016207
    38  H    6.810809   5.567542   9.836891   8.479958   7.513793
    39  C    5.982892   4.670864   8.776002   7.466994   6.270870
    40  H    4.997753   3.662954   8.389198   7.187231   5.938135
    41  H    6.707089   5.367173   9.763212   8.481744   7.234605
    42  C    6.160366   4.962855   7.966587   6.633515   5.421819
    43  H    7.231346   6.045972   8.587307   7.193357   6.088105
    44  H    5.685064   4.604011   6.980991   5.602006   4.466047
    45  C    6.005032   4.875862   7.954608   6.798593   5.425832
    46  O    4.978514   3.930257   7.439789   6.454893   4.985245
    47  N    7.215147   6.127239   8.812095   7.692247   6.351554
    48  H    7.415051   6.410280   9.051663   8.061707   6.680784
    49  H    8.062839   6.938143   9.390046   8.188187   6.935900
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211158   0.000000
    13  C    2.218907   1.363364   0.000000
    14  N    1.407167   2.208798   1.348921   0.000000
    15  H    5.762222   7.968262   7.703380   6.396776   0.000000
    16  H    7.274455   9.446101   9.164171   7.866249   1.772572
    17  H    5.962570   8.056437   7.911066   6.690419   1.778620
    18  H    6.680148   8.770263   8.148066   6.825106   2.535780
    19  H    6.856629   8.853740   8.343592   7.098855   3.099643
    20  H    4.720278   6.629934   5.793616   4.494004   3.616560
    21  H    5.035934   6.746431   6.404815   5.356782   4.029723
    22  H    3.347542   4.566306   4.079772   3.269435   5.499039
    23  H    4.085015   3.064276   4.289049   4.800593   8.897754
    24  H    3.602367   3.610183   4.565278   4.583227   7.471228
    25  H    4.577070   4.244578   5.472886   5.660404   8.467717
    26  H    2.780377   3.422197   4.370816   4.111330   6.501651
    27  H    3.357212   2.828892   4.066059   4.330411   8.073921
    28  H    1.076995   3.267455   3.241954   2.182260   4.716095
    29  H    3.193333   1.014923   2.117688   3.183446   8.931835
    30  H    3.266452   2.167907   1.077943   2.166915   8.544039
    31  O    5.024194   5.991555   4.724420   3.940734   6.715297
    32  H    5.669611   6.396339   5.066478   4.469964   7.587279
    33  H    5.553688   6.660207   5.444526   4.592080   6.542398
    34  Cu   3.049400   4.116246   2.951380   1.970879   6.043998
    35  C    5.693890   7.061925   6.350015   5.437347   6.124480
    36  H    6.404029   7.570589   6.920426   6.151523   7.068759
    37  H    5.015825   6.524871   5.980512   5.009825   5.443617
    38  H    6.382159   7.919039   7.165114   6.147576   5.842639
    39  C    5.211484   6.347960   5.416948   4.599068   6.567339
    40  H    4.740179   6.078016   5.079785   4.097604   5.838988
    41  H    6.186213   7.186973   6.158427   5.432853   7.369382
    42  C    4.615984   5.286719   4.418442   3.914976   7.351455
    43  H    5.439309   5.906643   5.159156   4.821277   8.165654
    44  H    3.709171   4.490755   3.809626   3.244710   6.811255
    45  C    4.699611   4.947117   3.842299   3.619544   8.094271
    46  O    4.158360   4.474430   3.194439   2.884854   7.667163
    47  N    5.813500   5.656909   4.597510   4.688409   9.428598
    48  H    6.207228   5.822610   4.702438   4.963956  10.038311
    49  H    6.458647   6.285370   5.350505   5.452466   9.936086
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769026   0.000000
    18  H    2.498831   3.100919   0.000000
    19  H    2.502352   2.557865   1.757296   0.000000
    20  H    4.746131   4.541041   2.847560   3.937091   0.000000
    21  H    4.286530   2.996833   3.838042   2.744609   4.223457
    22  H    6.362414   5.014849   5.408954   4.918595   4.254547
    23  H   10.138043   8.480105  10.101182   9.747855   8.623383
    24  H    8.572339   6.864923   8.735514   8.238109   7.642589
    25  H    9.654440   7.994903  10.041773   9.662540   8.900351
    26  H    7.932381   6.453180   8.186427   8.159810   6.862420
    27  H    9.577216   8.125872   9.602997   9.656407   7.912573
    28  H    6.254603   4.973494   5.823110   6.037232   4.114556
    29  H   10.398311   8.964754   9.771509   9.805874   7.637429
    30  H    9.972598   8.778462   8.757943   8.983387   6.285124
    31  O    7.757510   7.240493   5.663103   6.258601   3.248906
    32  H    8.646502   8.188894   6.489963   7.164552   4.042039
    33  H    7.386349   6.958357   5.177939   5.674022   3.154442
    34  Cu   7.373807   6.526623   5.780124   6.272643   3.179421
    35  C    7.667813   7.617631   6.417773   7.840326   4.180847
    36  H    8.624287   8.598105   7.465715   8.912688   5.276847
    37  H    7.085498   6.911770   6.130551   7.453443   4.022920
    38  H    7.239993   7.432582   5.912716   7.470178   3.987850
    39  C    8.073774   7.845733   6.494605   7.768479   3.854433
    40  H    7.274831   7.009118   5.566379   6.766544   2.831877
    41  H    8.772639   8.668649   7.004564   8.341363   4.433101
    42  C    8.966308   8.464515   7.550879   8.625608   4.794969
    43  H    9.810335   9.363024   8.470143   9.617097   5.775681
    44  H    8.493785   7.848002   7.325574   8.289163   4.662521
    45  C    9.621107   8.995461   8.003406   8.900553   5.156864
    46  O    9.093021   8.364870   7.398036   8.106156   4.596984
    47  N   10.949379  10.334686   9.272550  10.178587   6.427018
    48  H   11.499912  10.829628   9.736099  10.536025   6.910986
    49  H   11.500518  10.952786   9.881109  10.888767   7.051745
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563517   0.000000
    23  H    7.286986   5.604082   0.000000
    24  H    5.787761   4.547862   1.777102   0.000000
    25  H    7.373226   6.231414   1.767144   1.772754   0.000000
    26  H    6.282624   5.256493   3.103226   2.543918   2.494669
    27  H    7.663640   6.172643   2.553088   3.098593   2.499461
    28  H    4.436935   3.289598   4.724912   3.887244   4.876708
    29  H    7.605656   5.384322   2.786052   3.817470   4.173459
    30  H    7.086222   4.648747   4.993370   5.448095   6.344152
    31  O    5.621942   4.263410   8.505938   8.018799   9.392594
    32  H    6.589212   5.135420   9.065784   8.727789  10.045656
    33  H    5.238412   4.215927   8.974495   8.337215   9.807126
    34  Cu   5.073984   3.295059   6.668469   6.241403   7.493563
    35  C    7.998860   7.343003   9.585119   9.174310   9.815862
    36  H    9.055895   8.315597  10.126340   9.850451  10.346627
    37  H    7.474192   6.897010   8.840904   8.363511   8.932675
    38  H    8.001443   7.647458  10.366432   9.812123  10.538377
    39  C    7.635377   6.610874   9.110119   8.809090   9.607305
    40  H    6.626591   5.682958   8.747913   8.294828   9.259445
    41  H    8.365006   7.337199  10.040892   9.786660  10.623857
    42  C    8.013344   6.564875   8.176952   8.151889   8.805500
    43  H    9.062683   7.617541   8.772334   8.880783   9.368121
    44  H    7.489539   6.044293   7.253594   7.200288   7.780649
    45  C    8.027081   6.239825   7.986577   8.100513   8.895196
    46  O    7.052117   5.140991   7.445917   7.443481   8.448443
    47  N    9.274017   7.362382   8.716552   9.044254   9.747125
    48  H    9.508544   7.459374   8.850024   9.254862  10.026403
    49  H   10.090062   8.250885   9.312551   9.701363  10.270864
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756199   0.000000
    28  H    2.811717   3.861132   0.000000
    29  H    3.863568   2.847183   4.225202   0.000000
    30  H    5.413645   4.943537   4.250544   2.565010   0.000000
    31  O    7.771498   8.250155   5.113055   6.832526   4.640737
    32  H    8.441532   8.768537   5.858993   7.166194   4.795412
    33  H    8.234922   8.856057   5.524617   7.518405   5.414296
    34  Cu   5.816309   6.249029   3.267827   5.028588   3.190096
    35  C    7.426970   7.903267   5.384286   7.902021   6.709818
    36  H    7.963757   8.278635   6.174524   8.331773   7.224111
    37  H    6.495812   7.073779   4.605823   7.381029   6.500365
    38  H    8.124940   8.759853   5.945835   8.803042   7.532575
    39  C    7.384130   7.716028   5.120394   7.175698   5.595630
    40  H    7.087257   7.586726   4.571734   6.977861   5.311869
    41  H    8.446318   8.715622   6.143426   7.975148   6.178358
    42  C    6.724533   6.732834   4.814484   5.999442   4.519386
    43  H    7.291823   7.139223   5.665094   6.510264   5.201355
    44  H    5.653312   5.698181   3.899944   5.240193   4.140397
    45  C    7.096096   6.946041   5.137454   5.579885   3.610926
    46  O    6.795524   6.777996   4.633271   5.179025   2.925671
    47  N    8.097117   7.712876   6.360300   6.107079   4.110403
    48  H    8.564097   8.110132   6.842551   6.188354   4.009503
    49  H    8.558537   8.099455   6.969008   6.682611   4.919272
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976539   0.000000
    33  H    0.975799   1.632975   0.000000
    34  Cu   2.006265   2.629351   2.699872   0.000000
    35  C    5.256162   5.411285   5.823152   4.734646   0.000000
    36  H    6.138400   6.179458   6.764462   5.599475   1.096586
    37  H    5.496208   5.809316   6.045915   4.623392   1.098072
    38  H    5.434114   5.617365   5.845973   5.213771   1.095670
    39  C    3.978945   4.002911   4.670863   3.622396   1.542165
    40  H    3.080549   3.293553   3.691613   2.824995   2.176297
    41  H    4.123738   3.918223   4.782614   4.238899   2.173623
    42  C    4.339527   4.294595   5.209348   3.485151   2.566628
    43  H    5.352109   5.203591   6.227687   4.561366   2.795045
    44  H    4.606732   4.762421   5.444597   3.295829   2.788450
    45  C    3.676446   3.430419   4.637927   3.028982   3.916392
    46  O    2.648667   2.524394   3.620252   1.978935   4.535754
    47  N    4.597438   4.115416   5.552701   4.213119   4.840838
    48  H    4.643110   4.049856   5.572212   4.452493   5.764212
    49  H    5.478099   4.984603   6.419420   5.078008   4.843662
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773377   0.000000
    38  H    1.766330   1.775689   0.000000
    39  C    2.191739   2.197759   2.183980   0.000000
    40  H    3.094385   2.544563   2.513633   1.101324   0.000000
    41  H    2.535394   3.096147   2.504880   1.098256   1.764544
    42  C    2.827902   2.834913   3.520664   1.559210   2.189098
    43  H    2.611739   3.161501   3.797477   2.183633   3.089028
    44  H    3.147154   2.610389   3.797319   2.183952   2.537332
    45  C    4.244227   4.232839   4.727013   2.551856   2.772169
    46  O    5.103626   4.729898   5.210887   3.113808   2.842375
    47  N    4.929614   5.285537   5.651097   3.534780   3.941499
    48  H    5.908504   6.208560   6.519693   4.376235   4.628871
    49  H    4.704040   5.354583   5.685614   3.738196   4.382957
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185490   0.000000
    43  H    2.529592   1.095487   0.000000
    44  H    3.086707   1.098513   1.766236   0.000000
    45  C    2.798581   1.514742   2.156604   2.129937   0.000000
    46  O    3.435263   2.463903   3.346562   2.744460   1.298148
    47  N    3.461084   2.467864   2.562814   3.189536   1.342432
    48  H    4.229486   3.403470   3.578470   4.052233   2.053452
    49  H    3.570798   2.656906   2.313831   3.441933   2.063969
                   46         47         48         49
    46  O    0.000000
    47  N    2.269452   0.000000
    48  H    2.490236   1.016655   0.000000
    49  H    3.199576   1.014267   1.740358   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.204758    1.259243    1.657932
      2          6           0        4.720458    1.964538    0.361066
      3          6           0        3.519734    1.296075   -0.246620
      4          6           0        2.165938    1.581325   -0.162733
      5          7           0        3.591046    0.120565   -1.010347
      6          6           0        2.334124   -0.278372   -1.360888
      7          7           0        1.439358    0.591698   -0.853763
      8          6           0        0.747396   -5.618986    0.553162
      9          6           0        0.095624   -4.513670    1.428414
     10          6           0       -0.390884   -3.330168    0.638124
     11          6           0        0.064723   -2.023935    0.551253
     12          7           0       -1.485286   -3.387472   -0.240869
     13          6           0       -1.674971   -2.167220   -0.818594
     14          7           0       -0.739573   -1.311636   -0.357514
     15          1           0        4.419009    1.253716    2.422189
     16          1           0        6.070341    1.791018    2.066633
     17          1           0        5.511037    0.222581    1.469442
     18          1           0        4.462168    3.004532    0.588350
     19          1           0        5.539536    1.999917   -0.369834
     20          1           0        1.689304    2.403255    0.346911
     21          1           0        4.450155   -0.351411   -1.273927
     22          1           0        2.111000   -1.152647   -1.950676
     23          1           0        0.038622   -6.044962   -0.168474
     24          1           0        1.609501   -5.230967   -0.001610
     25          1           0        1.096145   -6.437013    1.191945
     26          1           0        0.822713   -4.156688    2.165971
     27          1           0       -0.738314   -4.944028    2.000067
     28          1           0        0.887178   -1.566196    1.074666
     29          1           0       -2.045985   -4.213969   -0.421392
     30          1           0       -2.451781   -1.936505   -1.529436
     31          8           0       -0.480756    2.230612   -2.064815
     32          1           0       -1.316902    2.650976   -2.343709
     33          1           0        0.309989    2.622083   -2.481535
     34         29           0       -0.533772    0.550401   -0.969745
     35          6           0       -1.457864    2.854456    3.061911
     36          1           0       -2.302471    2.995605    3.746906
     37          1           0       -0.883689    1.986056    3.411146
     38          1           0       -0.818479    3.740386    3.144419
     39          6           0       -1.942721    2.667430    1.609944
     40          1           0       -1.075349    2.560671    0.939733
     41          1           0       -2.485339    3.564539    1.282946
     42          6           0       -2.868246    1.420763    1.467256
     43          1           0       -3.736447    1.533929    2.125672
     44          1           0       -2.324276    0.525235    1.797193
     45          6           0       -3.315673    1.200167    0.037014
     46          8           0       -2.476400    0.923583   -0.913939
     47          7           0       -4.616113    1.323956   -0.272267
     48          1           0       -4.930766    1.200651   -1.231109
     49          1           0       -5.310672    1.554410    0.430027
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2172954      0.1889852      0.1283466
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.1687048576 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12868 LenP2D=   50556.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000333    0.000372   -0.001794 Ang=  -0.21 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140491     A.U. after   15 cycles
            NFock= 15  Conv=0.64D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12868 LenP2D=   50556.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007368   -0.000036759   -0.000037744
      3        6           0.000009897    0.000047268   -0.000018091
      4        6           0.000042744   -0.000070736    0.000138858
      5        7          -0.000010644   -0.000010271   -0.000026290
      6        6          -0.000012566    0.000026791    0.000187471
      7        7           0.000075635    0.000004930   -0.000347391
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000014455    0.000029966   -0.000013948
     10        6           0.000045478   -0.000003135   -0.000009004
     11        6           0.000025435    0.000037743   -0.000084208
     12        7           0.000009470   -0.000038534   -0.000018752
     13        6           0.000015508   -0.000063150    0.000053315
     14        7           0.000011316    0.000075522   -0.000000212
     15        1           0.000002771   -0.000019531    0.000008308
     16        1           0.000012371   -0.000012871   -0.000005825
     17        1           0.000018083   -0.000006473   -0.000018780
     18        1          -0.000011935    0.000005032   -0.000021780
     19        1           0.000006315    0.000021789    0.000022030
     20        1          -0.000007747   -0.000008430   -0.000020382
     21        1          -0.000009958    0.000007316   -0.000022357
     22        1          -0.000020655    0.000008663   -0.000046085
     23        1           0.000016747   -0.000000004   -0.000013925
     24        1          -0.000006676    0.000019264   -0.000015165
     25        1           0.000004415   -0.000000710    0.000000792
     26        1          -0.000026183    0.000009544   -0.000001927
     27        1          -0.000000563   -0.000014572    0.000024400
     28        1          -0.000007686   -0.000030453    0.000042608
     29        1           0.000005479    0.000014018   -0.000005539
     30        1           0.000012788    0.000020615   -0.000021045
     31        8          -0.000006757    0.000084467    0.000031320
     32        1           0.000105056   -0.000054214    0.000010028
     33        1          -0.000025495   -0.000023070   -0.000052306
     34       29          -0.000162589   -0.000031067    0.000339006
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000010114   -0.000011831    0.000014624
     37        1          -0.000016162   -0.000004859    0.000001705
     38        1          -0.000018381    0.000007227    0.000010034
     39        6          -0.000005210   -0.000023424    0.000106961
     40        1          -0.000001260    0.000019556   -0.000002635
     41        1          -0.000003541   -0.000010208   -0.000017213
     42        6          -0.000085696    0.000027426   -0.000074627
     43        1          -0.000024686   -0.000031463    0.000007434
     44        1           0.000047214    0.000004818   -0.000013482
     45        6           0.000130862    0.000014281    0.000035338
     46        8          -0.000110974   -0.000052519   -0.000139797
     47        7          -0.000028290    0.000077106   -0.000024590
     48        1           0.000019191   -0.000015797    0.000017892
     49        1          -0.000029177   -0.000005073    0.000009247
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000347391 RMS     0.000058261

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000154779 RMS     0.000031173
 Search for a local minimum.
 Step number  21 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21
 DE= -4.69D-06 DEPred=-5.48D-06 R= 8.56D-01
 TightC=F SS=  1.41D+00  RLast= 5.38D-02 DXNew= 5.0454D+00 1.6143D-01
 Trust test= 8.56D-01 RLast= 5.38D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00125   0.00217   0.00230   0.00232   0.00233
     Eigenvalues ---    0.00283   0.00425   0.00597   0.00669   0.00830
     Eigenvalues ---    0.01089   0.01261   0.01419   0.01565   0.01799
     Eigenvalues ---    0.01834   0.01908   0.01948   0.01979   0.02056
     Eigenvalues ---    0.02222   0.02271   0.02306   0.02406   0.02440
     Eigenvalues ---    0.02698   0.03310   0.03593   0.03786   0.04010
     Eigenvalues ---    0.04080   0.04285   0.04449   0.04736   0.04912
     Eigenvalues ---    0.05032   0.05293   0.05318   0.05328   0.05351
     Eigenvalues ---    0.05352   0.05432   0.05471   0.05563   0.05569
     Eigenvalues ---    0.06261   0.07580   0.08231   0.09312   0.09461
     Eigenvalues ---    0.09604   0.12001   0.12132   0.12534   0.12912
     Eigenvalues ---    0.12969   0.13055   0.13300   0.13979   0.15545
     Eigenvalues ---    0.15937   0.15979   0.15986   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16014   0.16024   0.16040   0.16045
     Eigenvalues ---    0.16078   0.16133   0.16169   0.16265   0.17976
     Eigenvalues ---    0.21436   0.21940   0.22240   0.22365   0.22911
     Eigenvalues ---    0.22954   0.23619   0.24140   0.24263   0.24992
     Eigenvalues ---    0.25337   0.26120   0.27252   0.27520   0.28009
     Eigenvalues ---    0.28492   0.30366   0.31785   0.32329   0.32758
     Eigenvalues ---    0.33495   0.33608   0.33839   0.33864   0.33899
     Eigenvalues ---    0.33947   0.33959   0.33975   0.33987   0.34058
     Eigenvalues ---    0.34110   0.34168   0.34179   0.34191   0.34229
     Eigenvalues ---    0.34266   0.36175   0.36281   0.36352   0.36407
     Eigenvalues ---    0.39646   0.40130   0.42682   0.42923   0.44939
     Eigenvalues ---    0.45087   0.45142   0.45155   0.45309   0.45586
     Eigenvalues ---    0.50161   0.50911   0.51498   0.51636   0.53298
     Eigenvalues ---    0.53731   0.56142   0.695161000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-7.94901406D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46343   -0.48685   -0.12065    0.08387    0.06021
 Iteration  1 RMS(Cart)=  0.00551246 RMS(Int)=  0.00000656
 Iteration  2 RMS(Cart)=  0.00001208 RMS(Int)=  0.00000306
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000306
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00003   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071  -0.00005   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00005   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00002   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00004   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00003   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00009   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00007   0.00000   0.00000   0.00000   4.72043
    R1        2.93599   0.00003   0.00000   0.00014   0.00014   2.93613
    R2        2.07140   0.00002   0.00000   0.00004   0.00004   2.07144
    R3        2.06928  -0.00002   0.00002  -0.00003  -0.00001   2.06927
    R4        2.07354   0.00001   0.00002   0.00002   0.00004   2.07358
    R5        2.83954   0.00000  -0.00012   0.00001  -0.00011   2.83942
    R6        2.07006   0.00001   0.00003   0.00002   0.00006   2.07011
    R7        2.07557   0.00000   0.00001   0.00000   0.00001   2.07557
    R8        2.61928   0.00004  -0.00005   0.00011   0.00006   2.61934
    R9        2.65248  -0.00002   0.00002  -0.00009  -0.00007   2.65241
   R10        2.66230   0.00001  -0.00013   0.00001  -0.00011   2.66219
   R11        2.03748   0.00001   0.00003   0.00001   0.00004   2.03752
   R12        2.57855  -0.00001   0.00002  -0.00002   0.00000   2.57855
   R13        1.91815   0.00001   0.00002   0.00002   0.00004   1.91819
   R14        2.54574   0.00001   0.00004   0.00001   0.00005   2.54579
   R15        2.03704   0.00000   0.00000   0.00000   0.00000   2.03704
   R16        3.73593  -0.00004  -0.00087   0.00011  -0.00076   3.73517
   R17        2.93522  -0.00002  -0.00003   0.00009   0.00007   2.93529
   R18        2.07403   0.00002   0.00004   0.00006   0.00009   2.07413
   R19        2.07143   0.00002   0.00003   0.00006   0.00009   2.07152
   R20        2.06909   0.00000   0.00002  -0.00001   0.00001   2.06910
   R21        2.84209   0.00000   0.00003  -0.00005  -0.00002   2.84207
   R22        2.07016   0.00002   0.00007   0.00003   0.00010   2.07026
   R23        2.07651   0.00002   0.00001   0.00009   0.00010   2.07661
   R24        2.61941   0.00000  -0.00014   0.00006  -0.00008   2.61934
   R25        2.65480   0.00002   0.00016   0.00000   0.00016   2.65496
   R26        2.65916  -0.00005  -0.00006  -0.00006  -0.00012   2.65904
   R27        2.03522   0.00001  -0.00001   0.00003   0.00002   2.03525
   R28        2.57638   0.00000   0.00001  -0.00001   0.00000   2.57639
   R29        1.91793   0.00000  -0.00001   0.00003   0.00001   1.91794
   R30        2.54909   0.00005   0.00009   0.00008   0.00016   2.54925
   R31        2.03702   0.00001   0.00001   0.00002   0.00002   2.03704
   R32        3.72442   0.00005   0.00041  -0.00008   0.00033   3.72475
   R33        1.84539   0.00005   0.00007   0.00005   0.00012   1.84551
   R34        1.84399   0.00003   0.00007   0.00005   0.00012   1.84411
   R35        3.79129  -0.00004  -0.00060   0.00039  -0.00021   3.79108
   R36        3.73964   0.00000  -0.00052   0.00020  -0.00032   3.73933
   R37        2.07225   0.00002   0.00007   0.00003   0.00010   2.07235
   R38        2.07505  -0.00001  -0.00003   0.00003   0.00000   2.07505
   R39        2.07052   0.00002   0.00004   0.00001   0.00005   2.07056
   R40        2.91427  -0.00006  -0.00021  -0.00011  -0.00032   2.91395
   R41        2.08120   0.00002  -0.00011   0.00011   0.00000   2.08120
   R42        2.07540   0.00002   0.00003   0.00006   0.00009   2.07549
   R43        2.94648  -0.00004   0.00057  -0.00021   0.00036   2.94684
   R44        2.07017   0.00003   0.00004   0.00005   0.00009   2.07026
   R45        2.07589   0.00002  -0.00003   0.00003   0.00000   2.07589
   R46        2.86245  -0.00002  -0.00024  -0.00005  -0.00028   2.86216
   R47        2.45315  -0.00004   0.00030  -0.00003   0.00027   2.45341
   R48        2.53683  -0.00007  -0.00043   0.00008  -0.00035   2.53648
   R49        1.92120  -0.00001  -0.00002   0.00002   0.00000   1.92120
   R50        1.91669   0.00001   0.00004   0.00002   0.00006   1.91675
    A1        1.93995   0.00000  -0.00006   0.00001  -0.00006   1.93990
    A2        1.91505   0.00000   0.00017  -0.00009   0.00009   1.91514
    A3        1.95250  -0.00003  -0.00022  -0.00003  -0.00025   1.95226
    A4        1.88479   0.00000   0.00003  -0.00001   0.00002   1.88481
    A5        1.89135   0.00001   0.00003   0.00002   0.00005   1.89140
    A6        1.87788   0.00002   0.00006   0.00010   0.00016   1.87804
    A7        1.96569  -0.00004  -0.00035  -0.00018  -0.00053   1.96517
    A8        1.90847   0.00002   0.00009   0.00015   0.00025   1.90872
    A9        1.91520  -0.00001   0.00004  -0.00010  -0.00006   1.91514
   A10        1.89426   0.00001   0.00011   0.00013   0.00024   1.89450
   A11        1.91890   0.00002   0.00018  -0.00003   0.00015   1.91905
   A12        1.85806   0.00000  -0.00006   0.00005  -0.00002   1.85804
   A13        2.29756   0.00002  -0.00035   0.00007  -0.00028   2.29729
   A14        2.15557  -0.00002   0.00033  -0.00015   0.00018   2.15576
   A15        1.82855   0.00000   0.00001   0.00007   0.00007   1.82862
   A16        1.90655  -0.00001   0.00001  -0.00006  -0.00004   1.90650
   A17        2.23607   0.00001  -0.00005   0.00008   0.00003   2.23610
   A18        2.14047   0.00000   0.00003  -0.00001   0.00002   2.14048
   A19        1.91541   0.00000  -0.00001  -0.00005  -0.00007   1.91534
   A20        2.18182   0.00000   0.00003   0.00000   0.00004   2.18185
   A21        2.18584   0.00000  -0.00002   0.00004   0.00002   2.18586
   A22        1.90317   0.00002  -0.00006   0.00008   0.00003   1.90320
   A23        2.17530  -0.00002  -0.00002  -0.00008  -0.00010   2.17519
   A24        2.20472   0.00000   0.00008   0.00000   0.00007   2.20479
   A25        1.87107  -0.00001   0.00005  -0.00004   0.00001   1.87108
   A26        2.16299  -0.00012  -0.00032  -0.00034  -0.00066   2.16233
   A27        2.24891   0.00014   0.00025   0.00037   0.00063   2.24954
   A28        1.95596   0.00001   0.00001   0.00006   0.00007   1.95603
   A29        1.94262   0.00001  -0.00014   0.00019   0.00005   1.94266
   A30        1.91406   0.00000   0.00004  -0.00008  -0.00004   1.91402
   A31        1.88864  -0.00001   0.00005  -0.00007  -0.00001   1.88863
   A32        1.87478   0.00000   0.00000  -0.00007  -0.00007   1.87471
   A33        1.88518   0.00000   0.00005  -0.00005   0.00000   1.88517
   A34        1.98190   0.00001   0.00004   0.00006   0.00009   1.98199
   A35        1.91004   0.00001  -0.00008   0.00004  -0.00004   1.90999
   A36        1.91018   0.00000   0.00007   0.00011   0.00017   1.91035
   A37        1.88815  -0.00002   0.00003  -0.00023  -0.00020   1.88795
   A38        1.91353   0.00000  -0.00004   0.00003  -0.00001   1.91352
   A39        1.85571   0.00000  -0.00001  -0.00002  -0.00003   1.85569
   A40        2.30253  -0.00008  -0.00012  -0.00017  -0.00030   2.30224
   A41        2.15157   0.00007   0.00020   0.00007   0.00028   2.15185
   A42        1.82893   0.00001  -0.00008   0.00011   0.00003   1.82897
   A43        1.90670   0.00002   0.00015  -0.00006   0.00008   1.90678
   A44        2.24090  -0.00002  -0.00014   0.00002  -0.00012   2.24078
   A45        2.13555   0.00000  -0.00002   0.00004   0.00002   2.13557
   A46        1.91453  -0.00002   0.00000  -0.00011  -0.00011   1.91442
   A47        2.18325   0.00001  -0.00012   0.00009  -0.00003   2.18322
   A48        2.18539   0.00001   0.00012   0.00002   0.00014   2.18553
   A49        1.90326   0.00001  -0.00002   0.00007   0.00005   1.90331
   A50        2.17885  -0.00001   0.00006  -0.00009  -0.00003   2.17882
   A51        2.20108   0.00000  -0.00005   0.00002  -0.00002   2.20106
   A52        1.87133  -0.00001  -0.00005   0.00000  -0.00005   1.87128
   A53        2.23848   0.00001  -0.00002  -0.00010  -0.00012   2.23836
   A54        2.17180   0.00000   0.00008   0.00011   0.00019   2.17200
   A55        1.98144   0.00002  -0.00005   0.00014   0.00009   1.98153
   A56        2.08721  -0.00015  -0.00083  -0.00073  -0.00155   2.08565
   A57        2.20247   0.00013   0.00060   0.00041   0.00101   2.20348
   A58        1.67672  -0.00004  -0.00001   0.00017   0.00015   1.67687
   A59        1.55895   0.00008   0.00040  -0.00030   0.00010   1.55905
   A60        2.91374  -0.00001  -0.00001   0.00022   0.00021   2.91396
   A61        2.87075  -0.00010  -0.00116  -0.00044  -0.00160   2.86915
   A62        1.63774   0.00006   0.00097   0.00046   0.00142   1.63917
   A63        1.45393  -0.00008  -0.00141  -0.00050  -0.00189   1.45204
   A64        1.88164  -0.00001  -0.00019   0.00010  -0.00009   1.88155
   A65        1.87376  -0.00001  -0.00012   0.00001  -0.00012   1.87364
   A66        1.94076   0.00001   0.00008   0.00005   0.00013   1.94089
   A67        1.88637  -0.00002   0.00015  -0.00017  -0.00002   1.88635
   A68        1.94758   0.00001   0.00010   0.00007   0.00017   1.94775
   A69        1.93096   0.00001  -0.00002  -0.00006  -0.00008   1.93088
   A70        1.91463   0.00001   0.00050  -0.00027   0.00023   1.91487
   A71        1.91410   0.00001   0.00010   0.00008   0.00018   1.91428
   A72        1.94954  -0.00003   0.00010  -0.00013  -0.00003   1.94951
   A73        1.86200   0.00000   0.00000   0.00005   0.00006   1.86206
   A74        1.91165   0.00001  -0.00025  -0.00002  -0.00027   1.91138
   A75        1.90985   0.00001  -0.00046   0.00030  -0.00016   1.90968
   A76        1.91010  -0.00005  -0.00038   0.00003  -0.00035   1.90975
   A77        1.90751   0.00000   0.00009   0.00007   0.00016   1.90767
   A78        1.95863   0.00013  -0.00030   0.00016  -0.00013   1.95849
   A79        1.87145   0.00002   0.00029  -0.00002   0.00026   1.87171
   A80        1.92671  -0.00003   0.00050  -0.00018   0.00033   1.92704
   A81        1.88719  -0.00007  -0.00017  -0.00007  -0.00024   1.88695
   A82        2.13145   0.00002  -0.00094   0.00037  -0.00056   2.13089
   A83        2.08317  -0.00004   0.00074  -0.00039   0.00035   2.08353
   A84        2.06823   0.00002   0.00020  -0.00001   0.00018   2.06841
   A85        2.10125   0.00004   0.00025   0.00006   0.00031   2.10155
   A86        2.12327  -0.00004  -0.00034   0.00001  -0.00033   2.12294
   A87        2.05857   0.00000   0.00009  -0.00006   0.00003   2.05859
   A88        2.74354  -0.00002  -0.00070  -0.00007  -0.00076   2.74278
   A89        2.38490   0.00002   0.00088   0.00005   0.00094   2.38584
    D1       -1.04522   0.00000  -0.00088  -0.00012  -0.00100  -1.04622
    D2        1.06228   0.00000  -0.00090   0.00003  -0.00087   1.06141
    D3        3.09421   0.00001  -0.00090   0.00012  -0.00078   3.09343
    D4       -3.12871  -0.00001  -0.00099  -0.00006  -0.00105  -3.12975
    D5       -1.02120   0.00000  -0.00101   0.00009  -0.00092  -1.02212
    D6        1.01073   0.00000  -0.00101   0.00018  -0.00083   1.00990
    D7        1.07167  -0.00001  -0.00103  -0.00012  -0.00115   1.07052
    D8       -3.10402   0.00000  -0.00106   0.00004  -0.00102  -3.10504
    D9       -1.07209   0.00000  -0.00105   0.00012  -0.00093  -1.07302
   D10        1.70418   0.00000  -0.00245  -0.00303  -0.00548   1.69870
   D11       -1.36907   0.00000  -0.00208  -0.00289  -0.00497  -1.37405
   D12       -0.41144  -0.00001  -0.00242  -0.00320  -0.00562  -0.41706
   D13        2.79849  -0.00001  -0.00205  -0.00306  -0.00511   2.79337
   D14       -2.43733  -0.00003  -0.00250  -0.00332  -0.00582  -2.44314
   D15        0.77260  -0.00003  -0.00214  -0.00318  -0.00531   0.76729
   D16       -3.07537  -0.00001   0.00072  -0.00016   0.00056  -3.07482
   D17        0.05101   0.00001  -0.00018   0.00081   0.00063   0.05164
   D18        0.00730  -0.00001   0.00042  -0.00029   0.00012   0.00743
   D19        3.13369   0.00001  -0.00048   0.00068   0.00020   3.13389
   D20        3.08497  -0.00001  -0.00117   0.00031  -0.00086   3.08411
   D21       -0.07286  -0.00001  -0.00107  -0.00023  -0.00130  -0.07416
   D22       -0.00383  -0.00001  -0.00087   0.00041  -0.00045  -0.00428
   D23        3.12153  -0.00001  -0.00077  -0.00012  -0.00090   3.12064
   D24       -0.00827   0.00003   0.00018   0.00007   0.00025  -0.00803
   D25        3.11287   0.00000  -0.00051  -0.00041  -0.00092   3.11195
   D26       -3.13566   0.00001   0.00102  -0.00084   0.00018  -3.13548
   D27       -0.01451  -0.00002   0.00033  -0.00131  -0.00099  -0.01550
   D28       -0.00123   0.00003   0.00102  -0.00039   0.00063  -0.00061
   D29        3.13963  -0.00001  -0.00020  -0.00051  -0.00071   3.13892
   D30       -3.12655   0.00003   0.00092   0.00015   0.00107  -3.12548
   D31        0.01432  -0.00001  -0.00030   0.00002  -0.00027   0.01405
   D32        0.00574  -0.00004  -0.00073   0.00020  -0.00053   0.00521
   D33       -3.11406   0.00000   0.00002   0.00071   0.00073  -3.11333
   D34       -3.13511   0.00001   0.00052   0.00032   0.00084  -3.13427
   D35        0.02827   0.00005   0.00127   0.00084   0.00210   0.03038
   D36       -2.23119  -0.00003   0.00095   0.00160   0.00255  -2.22865
   D37        1.16491   0.00006   0.00204   0.00212   0.00416   1.16908
   D38        0.19736   0.00007   0.00741   0.00700   0.01441   0.21177
   D39        0.88531  -0.00007   0.00010   0.00101   0.00110   0.88641
   D40       -2.00177   0.00002   0.00119   0.00153   0.00272  -1.99905
   D41       -2.96932   0.00003   0.00655   0.00641   0.01297  -2.95636
   D42       -1.08171   0.00000  -0.00004   0.00007   0.00003  -1.08167
   D43        3.08988   0.00000  -0.00004   0.00029   0.00025   3.09013
   D44        1.06273   0.00000  -0.00002   0.00023   0.00021   1.06294
   D45        1.03600   0.00000  -0.00007   0.00016   0.00010   1.03610
   D46       -1.07560   0.00000  -0.00007   0.00039   0.00032  -1.07528
   D47       -3.10275   0.00000  -0.00005   0.00033   0.00028  -3.10247
   D48        3.12101   0.00000  -0.00007   0.00017   0.00010   3.12111
   D49        1.00941   0.00001  -0.00007   0.00039   0.00032   1.00972
   D50       -1.01774   0.00000  -0.00005   0.00033   0.00028  -1.01747
   D51       -1.91531  -0.00002  -0.00132  -0.00103  -0.00235  -1.91766
   D52        1.20522  -0.00001  -0.00108  -0.00036  -0.00145   1.20377
   D53        0.20854  -0.00001  -0.00138  -0.00110  -0.00249   0.20606
   D54       -2.95412   0.00000  -0.00115  -0.00044  -0.00158  -2.95570
   D55        2.22529  -0.00002  -0.00140  -0.00124  -0.00263   2.22266
   D56       -0.93737  -0.00001  -0.00116  -0.00057  -0.00173  -0.93910
   D57        3.12540   0.00001   0.00052   0.00036   0.00088   3.12627
   D58       -0.02639  -0.00002  -0.00104   0.00005  -0.00099  -0.02738
   D59        0.00202   0.00001   0.00031  -0.00021   0.00009   0.00211
   D60        3.13342  -0.00003  -0.00124  -0.00053  -0.00177   3.13164
   D61       -3.13061  -0.00001  -0.00033  -0.00042  -0.00075  -3.13136
   D62        0.00575  -0.00001  -0.00103  -0.00030  -0.00133   0.00442
   D63       -0.00523  -0.00001  -0.00015   0.00009  -0.00006  -0.00529
   D64        3.13114  -0.00001  -0.00085   0.00021  -0.00064   3.13049
   D65        0.00187  -0.00001  -0.00036   0.00027  -0.00009   0.00177
   D66       -3.08107  -0.00001  -0.00046   0.00010  -0.00035  -3.08142
   D67       -3.13027   0.00002   0.00108   0.00056   0.00164  -3.12863
   D68        0.06999   0.00002   0.00099   0.00039   0.00138   0.07137
   D69        0.00662   0.00000  -0.00007   0.00007   0.00000   0.00662
   D70       -3.13576  -0.00001  -0.00083  -0.00013  -0.00096  -3.13672
   D71       -3.12974   0.00001   0.00063  -0.00005   0.00059  -3.12915
   D72        0.01107  -0.00001  -0.00012  -0.00025  -0.00037   0.01070
   D73       -0.00516   0.00000   0.00026  -0.00021   0.00005  -0.00511
   D74        3.08058   0.00001   0.00035  -0.00006   0.00029   3.08087
   D75        3.13723   0.00001   0.00103   0.00000   0.00103   3.13826
   D76       -0.06022   0.00002   0.00112   0.00015   0.00127  -0.05895
   D77        0.55600   0.00000  -0.00119  -0.00049  -0.00170   0.55430
   D78        2.47201   0.00001  -0.00132  -0.00164  -0.00296   2.46905
   D79       -2.43696  -0.00002  -0.00233  -0.00156  -0.00388  -2.44084
   D80       -2.51765  -0.00001  -0.00130  -0.00068  -0.00199  -2.51963
   D81       -0.60163   0.00000  -0.00143  -0.00182  -0.00325  -0.60488
   D82        0.77258  -0.00003  -0.00244  -0.00175  -0.00417   0.76841
   D83       -3.08585  -0.00002  -0.00176  -0.00162  -0.00337  -3.08922
   D84        1.26624  -0.00003  -0.00164  -0.00057  -0.00221   1.26403
   D85       -0.13267  -0.00003  -0.00105  -0.00081  -0.00188  -0.13455
   D86        0.23335   0.00001   0.00019  -0.00032  -0.00011   0.23324
   D87       -1.69774   0.00000   0.00030   0.00074   0.00104  -1.69670
   D88       -3.09665   0.00000   0.00090   0.00049   0.00137  -3.09527
   D89       -0.36977  -0.00001  -0.00357  -0.00215  -0.00571  -0.37548
   D90        2.79881   0.00000  -0.00377  -0.00399  -0.00775   2.79106
   D91        1.44499   0.00002  -0.00196  -0.00047  -0.00243   1.44255
   D92       -1.66962   0.00004  -0.00216  -0.00231  -0.00447  -1.67410
   D93       -1.96586  -0.00008  -0.00314  -0.00091  -0.00405  -1.96991
   D94        1.20272  -0.00006  -0.00334  -0.00275  -0.00609   1.19662
   D95        3.10978   0.00000   0.00038  -0.00066  -0.00028   3.10950
   D96        1.07015  -0.00001   0.00002  -0.00061  -0.00059   1.06956
   D97       -1.05030   0.00000   0.00047  -0.00095  -0.00048  -1.05078
   D98       -1.07176   0.00001   0.00026  -0.00045  -0.00019  -1.07195
   D99       -3.11139   0.00000  -0.00010  -0.00040  -0.00050  -3.11189
   D100       1.05134   0.00000   0.00035  -0.00074  -0.00039   1.05095
   D101       1.02920   0.00000   0.00050  -0.00066  -0.00017   1.02903
   D102      -1.01043   0.00000   0.00014  -0.00061  -0.00047  -1.01090
   D103      -3.13088   0.00000   0.00059  -0.00096  -0.00037  -3.13125
   D104       1.02836  -0.00001  -0.00089  -0.00007  -0.00097   1.02739
   D105      -1.01626   0.00000  -0.00107  -0.00010  -0.00117  -1.01743
   D106      -3.10961   0.00001  -0.00073  -0.00017  -0.00090  -3.11051
   D107      -3.13001  -0.00001  -0.00036  -0.00051  -0.00088  -3.13088
   D108       1.10857  -0.00001  -0.00054  -0.00054  -0.00108   1.10748
   D109      -0.98479   0.00000  -0.00020  -0.00061  -0.00080  -0.98559
   D110      -1.09456  -0.00001  -0.00077  -0.00029  -0.00106  -1.09561
   D111      -3.13917   0.00000  -0.00095  -0.00032  -0.00126  -3.14043
   D112       1.05066   0.00000  -0.00060  -0.00038  -0.00099   1.04968
   D113       1.11164  -0.00001   0.00189  -0.00151   0.00038   1.11202
   D114      -2.00164   0.00000   0.00180  -0.00041   0.00139  -2.00025
   D115      -3.03572  -0.00001   0.00155  -0.00149   0.00006  -3.03566
   D116       0.13419   0.00000   0.00146  -0.00039   0.00107   0.13526
   D117      -0.99350  -0.00004   0.00207  -0.00165   0.00042  -0.99308
   D118       2.17641  -0.00003   0.00198  -0.00055   0.00143   2.17784
   D119       3.11668   0.00001   0.00042  -0.00012   0.00030   3.11698
   D120      -0.00914   0.00001   0.00032  -0.00042  -0.00010  -0.00924
   D121       0.00237   0.00002   0.00035   0.00093   0.00128   0.00366
   D122      -3.12344   0.00003   0.00025   0.00064   0.00088  -3.12256
         Item               Value     Threshold  Converged?
 Maximum Force            0.000155     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.019930     0.001800     NO 
 RMS     Displacement     0.005513     0.001200     NO 
 Predicted change in Energy=-2.032258D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.151081    2.786334    0.366661
      3          6           0       -2.902548    2.072685   -0.068718
      4          6           0       -2.580261    0.725322   -0.113498
      5          7           0       -1.730986    2.734371   -0.468342
      6          6           0       -0.753130    1.820429   -0.733658
      7          7           0       -1.239658    0.582127   -0.522053
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.221669    1.118433    3.067600
     10          6           0        2.598285    0.315706    1.959037
     11          6           0        1.288297    0.205008    1.519795
     12          7           0        3.336405   -0.514381    1.098806
     13          6           0        2.500082   -1.097295    0.193519
     14          7           0        1.239768   -0.674004    0.422106
     15          1           0       -3.901182    2.483791    2.532433
     16          1           0       -4.997694    3.807508    2.099361
     17          1           0       -3.249205    4.034028    1.953289
     18          1           0       -4.996265    2.094998    0.278650
     19          1           0       -4.361176    3.622832   -0.313408
     20          1           0       -3.207748   -0.117510    0.128212
     21          1           0       -1.632964    3.740470   -0.560571
     22          1           0        0.243622    2.067482   -1.061441
     23          1           0        4.964758    1.929998    1.971381
     24          1           0        3.537321    2.988381    1.947147
     25          1           0        4.514936    2.839068    3.418467
     26          1           0        2.416870    1.517777    3.694516
     27          1           0        3.816611    0.457186    3.712860
     28          1           0        0.406998    0.678775    1.918296
     29          1           0        4.340768   -0.653834    1.142294
     30          1           0        2.809640   -1.783734   -0.577819
     31          8           0       -1.530650   -1.631552   -2.211213
     32          1           0       -1.460293   -2.512840   -2.626107
     33          1           0       -2.113390   -1.017654   -2.696860
     34         29           0       -0.317111   -1.158282   -0.685439
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.796928   -4.475188    3.084155
     37          1           0       -2.457491   -2.734677    3.098857
     38          1           0       -3.944904   -3.351229    2.350159
     39          6           0       -2.157594   -3.687618    1.141312
     40          1           0       -2.282066   -2.760392    0.560217
     41          1           0       -2.621691   -4.492010    0.554936
     42          6           0       -0.638324   -3.988646    1.322792
     43          1           0       -0.516318   -4.916996    1.891544
     44          1           0       -0.176331   -3.183681    1.910438
     45          6           0        0.089293   -4.081510   -0.002326
     46          8           0        0.191103   -3.066875   -0.805884
     47          7           0        0.620388   -5.254584   -0.381096
     48          1           0        1.093482   -5.339985   -1.276905
     49          1           0        0.554019   -6.081714    0.202216
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553731   0.000000
     3  C    2.542789   1.502559   0.000000
     4  C    3.554205   2.635488   1.386095   0.000000
     5  N    3.321737   2.560623   1.403598   2.209855   0.000000
     6  C    4.440841   3.699965   2.264018   2.218617   1.364509
     7  N    4.573367   3.758288   2.278702   1.408772   2.208268
     8  C    8.270346   8.564610   7.495099   7.374921   6.597764
     9  C    7.706063   8.027105   6.946447   6.628447   6.296264
    10  C    7.302720   7.361630   6.120288   5.592899   5.521295
    11  C    6.192574   6.130237   4.855387   4.231326   4.412080
    12  N    8.359245   8.215425   6.854237   6.165507   6.220032
    13  C    8.070698   7.703929   6.269446   5.406115   5.746448
    14  N    6.777831   6.406111   4.994396   4.103365   4.608178
    15  H    1.096161   2.201034   2.816427   3.440639   3.711763
    16  H    1.095010   2.182155   3.478479   4.498955   4.291398
    17  H    1.097290   2.210771   2.838229   3.958109   3.139807
    18  H    2.177764   1.095457   2.122454   2.804794   3.410109
    19  H    2.184630   1.098346   2.142528   3.406932   2.780515
    20  H    3.917907   3.062522   2.220108   1.078207   3.266485
    21  H    3.433813   2.847990   2.152968   3.191921   1.015061
    22  H    5.331379   4.676498   3.299078   3.267155   2.166930
    23  H    9.132487   9.295534   8.128768   7.919929   7.171629
    24  H    7.607030   7.851770   6.809855   6.840505   5.801222
    25  H    8.735871   9.187826   8.232064   8.202714   7.357295
    26  H    6.976097   7.471401   6.539577   6.332478   6.001183
    27  H    8.587978   8.950201   7.877644   7.458746   7.310531
    28  H    5.185764   5.255993   4.104182   3.613042   3.806901
    29  H    9.315105   9.194991   7.833651   7.167966   7.137247
    30  H    8.884216   8.380287   6.910879   5.963388   6.406446
    31  O    6.864143   5.747156   4.493747   3.325199   4.705212
    32  H    7.777122   6.654190   5.444940   4.248909   5.680004
    33  H    6.555676   5.292227   4.132807   3.151141   4.380664
    34  Cu   6.347064   5.600556   4.183775   2.999488   4.147158
    35  C    6.993311   6.807113   6.182603   5.020267   7.044988
    36  H    7.984570   7.870718   7.268177   6.108784   8.107664
    37  H    6.379771   6.388638   5.774282   4.722911   6.569871
    38  H    6.680460   6.453406   6.029619   4.954808   7.062571
    39  C    7.282367   6.818073   5.932977   4.607303   6.634375
    40  H    6.449552   5.856351   4.913164   3.562726   5.617299
    41  H    8.033073   7.439675   6.600230   5.260140   7.352621
    42  C    8.075514   7.691164   6.618364   5.296749   7.042801
    43  H    8.956703   8.653211   7.641490   6.333704   8.098636
    44  H    7.565989   7.336413   6.243292   5.015526   6.564974
    45  C    8.670825   8.079864   6.843218   5.499501   7.070136
    46  O    8.103097   7.381699   6.043936   4.747696   6.120688
    47  N   10.005841   9.379894   8.136187   6.787860   8.328264
    48  H   10.535677   9.810392   8.507388   7.185948   8.592242
    49  H   10.588282  10.040283   8.860896   7.500609   9.132046
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347174   0.000000
     8  C    5.895411   6.408198   0.000000
     9  C    5.544492   5.751232   1.553290   0.000000
    10  C    4.554863   4.577837   2.557752   1.503958   0.000000
    11  C    3.443119   3.271379   3.660107   2.639691   1.386093
    12  N    5.053075   4.976933   3.254715   2.560351   1.404943
    13  C    4.467232   4.161509   4.434673   3.700065   2.263464
    14  N    3.395531   2.935448   4.647677   3.760239   2.277553
    15  H    4.584499   4.475480   8.015681   7.272249   6.875496
    16  H    5.476386   5.603368   9.247383   8.702100   8.361296
    17  H    4.283700   4.699065   7.590244   7.184329   6.929580
    18  H    4.370852   4.128196   9.392359   8.733061   7.979146
    19  H    4.055029   4.362717   9.047314   8.671953   8.033379
    20  H    3.244006   2.187627   8.080167   7.176696   6.103246
    21  H    2.119109   3.182971   6.698866   6.603496   5.998408
    22  H    1.077957   2.167335   5.305645   5.178652   4.211466
    23  H    6.326412   6.821198   1.097581   2.213300   2.864662
    24  H    5.192187   5.891226   1.096202   2.202670   2.832864
    25  H    6.784563   7.330541   1.094920   2.180879   3.488674
    26  H    5.454285   5.659072   2.178376   1.095536   2.118909
    27  H    6.520161   6.596663   2.181126   1.098893   2.140148
    28  H    3.111613   2.945526   4.090135   3.071900   2.221534
    29  H    5.965650   5.953050   3.274019   2.846070   2.154837
    30  H    5.070268   4.690120   5.303958   4.677758   3.299690
    31  O    3.834563   2.799698   8.365904   7.616615   6.183114
    32  H    4.781073   3.748939   9.000913   8.217373   6.745092
    33  H    3.709337   2.837691   8.794499   8.139700   6.756856
    34  Cu   3.010840   1.976565   6.483809   5.638413   4.203026
    35  C    6.619684   5.375380   9.108031   7.703368   6.725916
    36  H    7.641178   6.403613   9.681514   8.216592   7.302526
    37  H    6.192092   5.059179   8.286275   6.862965   6.013725
    38  H    6.814939   5.571287   9.836083   8.476577   7.510839
    39  C    5.985534   4.673340   8.776392   7.466269   6.270061
    40  H    4.999567   3.664744   8.388775   7.184939   5.936067
    41  H    6.708120   5.368127   9.763704   8.481474   7.234209
    42  C    6.163402   4.965584   7.967891   6.635221   5.422904
    43  H    7.234685   6.048886   8.588912   7.195976   6.089867
    44  H    5.689029   4.607492   6.981675   5.603001   4.466158
    45  C    6.006447   4.877062   7.957451   6.802620   5.429318
    46  O    4.978206   3.929739   7.442248   6.457942   4.988103
    47  N    7.215723   6.127547   8.816718   7.699060   6.357392
    48  H    7.414622   6.409738   9.056892   8.069390   6.687495
    49  H    8.064017   6.938920   9.395089   8.195664   6.942077
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211221   0.000000
    13  C    2.218879   1.363367   0.000000
    14  N    1.407103   2.208911   1.349007   0.000000
    15  H    5.757516   7.964106   7.698758   6.391754   0.000000
    16  H    7.268260   9.441242   9.160021   7.861493   1.772602
    17  H    5.953002   8.049125   7.904528   6.682885   1.778683
    18  H    6.678940   8.770115   8.148203   6.824666   2.535726
    19  H    6.852643   8.852324   8.343467   7.097489   3.099648
    20  H    4.717515   6.627631   5.791681   4.491821   3.609418
    21  H    5.035989   6.749216   6.407393   5.357781   4.036177
    22  H    3.350066   4.571432   4.084403   3.272455   5.501694
    23  H    4.086060   3.063970   4.289513   4.801732   8.900919
    24  H    3.603873   3.609625   4.565503   4.584491   7.478536
    25  H    4.577600   4.244454   5.473105   5.660970   8.470084
    26  H    2.779649   3.422415   4.370642   4.110735   6.496261
    27  H    3.356411   2.829809   4.066377   4.329985   8.066280
    28  H    1.077008   3.267508   3.241956   2.182223   4.711228
    29  H    3.193383   1.014930   2.117772   3.183595   8.927873
    30  H    3.266430   2.167904   1.077955   2.166991   8.539354
    31  O    5.023927   5.991036   4.723872   3.940366   6.712499
    32  H    5.668329   6.393522   5.063460   4.468025   7.585170
    33  H    5.553968   6.660377   5.444700   4.592354   6.542310
    34  Cu   3.049419   4.116591   2.951757   1.971054   6.038622
    35  C    5.694628   7.057071   6.344969   5.435715   6.121935
    36  H    6.406288   7.566200   6.915509   6.150644   7.067614
    37  H    5.016583   6.519137   5.974909   5.008103   5.444033
    38  H    6.381435   7.913978   7.160249   6.145384   5.838030
    39  C    5.212480   6.344703   5.413136   4.597956   6.562134
    40  H    4.739396   6.074690   5.076347   4.095779   5.832035
    41  H    6.187159   7.184444   6.155265   5.431914   7.362703
    42  C    4.619244   5.283858   4.414155   3.914757   7.348600
    43  H    5.443322   5.903806   5.154812   4.821418   8.163314
    44  H    3.712270   4.485892   3.803158   3.243293   6.810406
    45  C    4.704115   4.947791   3.841328   3.621441   8.090246
    46  O    4.161471   4.476159   3.195222   2.886779   7.661661
    47  N    5.819505   5.660069   4.598532   4.691533   9.424208
    48  H    6.213407   5.827619   4.705432   4.967838  10.033404
    49  H    6.465141   6.288143   5.350858   5.455450   9.932100
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769142   0.000000
    18  H    2.499536   3.101043   0.000000
    19  H    2.502141   2.558022   1.757312   0.000000
    20  H    4.742900   4.535183   2.848968   3.938982   0.000000
    21  H    4.289655   3.002982   3.837142   2.741910   4.223549
    22  H    6.363156   5.015549   5.408606   4.917604   4.254576
    23  H   10.138633   8.479177  10.105174   9.749820   8.624350
    24  H    8.575583   6.866611   8.740944   8.240079   7.645328
    25  H    9.652360   7.991029  10.043656   9.660566   8.899830
    26  H    7.922320   6.439549   8.182659   8.150866   6.857771
    27  H    9.566610   8.112684   9.599116   9.649267   7.907060
    28  H    6.247597   4.962536   5.821459   6.031871   4.111552
    29  H   10.393577   8.957759   9.771497   9.804732   7.635189
    30  H    9.969140   8.772825   8.758440   8.984513   6.283609
    31  O    7.757888   7.238459   5.665429   6.262754   3.252367
    32  H    8.648124   8.187340   6.494065   7.170088   4.046910
    33  H    7.389529   6.959414   5.182011   5.680449   3.160523
    34  Cu   7.370349   6.520746   5.779946   6.273110   3.178209
    35  C    7.668996   7.614535   6.426533   7.847346   4.185644
    36  H    8.626486   8.595939   7.474977   8.920103   5.281641
    37  H    7.088852   6.910463   6.142044   7.462271   4.029539
    38  H    7.240082   7.428561   5.920971   7.476991   3.992166
    39  C    8.072233   7.840582   6.499299   7.772687   3.856795
    40  H    7.271926   7.002866   5.569647   6.769894   2.833433
    41  H    8.769985   8.662706   7.007397   8.344488   4.434164
    42  C    8.965891   8.460350   7.555966   8.629680   4.797360
    43  H    9.810347   9.359130   8.475814   9.621508   5.778253
    44  H    8.494584   7.844724   7.332049   8.293795   4.665536
    45  C    9.619311   8.990659   8.005692   8.902827   5.157598
    46  O    9.089621   8.358922   7.397969   8.106661   4.596029
    47  N   10.947011  10.329637   9.273533  10.179837   6.426784
    48  H   11.496879  10.824287   9.735694  10.536304   6.910078
    49  H   11.498582  10.948013   9.882819  10.890511   7.051815
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563461   0.000000
    23  H    7.295103   5.613024   0.000000
    24  H    5.795355   4.555009   1.777171   0.000000
    25  H    7.378478   6.237711   1.767146   1.772796   0.000000
    26  H    6.280707   5.257785   3.103362   2.543891   2.494773
    27  H    7.664205   6.176832   2.553462   3.098821   2.499538
    28  H    4.436238   3.291509   4.726685   3.890248   4.877759
    29  H    7.608885   5.389677   2.784410   3.815632   4.172729
    30  H    7.088996   4.652979   4.993472   5.447757   6.344181
    31  O    5.620827   4.260618   8.507000   8.019979   9.393021
    32  H    6.587878   5.131360   9.064049   8.726639  10.044061
    33  H    5.237774   4.212857   8.976709   8.339404   9.808477
    34  Cu   5.073936   3.295657   6.670405   6.243554   7.494633
    35  C    8.005215   7.347861   9.583138   9.177932   9.815633
    36  H    9.062884   8.320904  10.124646   9.854966  10.347631
    37  H    7.483233   6.903971   8.838562   8.367652   8.932162
    38  H    8.006847   7.651483  10.364213   9.815129  10.537075
    39  C    7.638595   6.613557   9.109035   8.811946   9.607587
    40  H    6.628627   5.684825   8.746862   8.296820   9.258660
    41  H    8.366341   7.338231  10.040056   9.789174  10.624310
    42  C    8.017206   6.568035   8.175912   8.155044   8.807135
    43  H    9.067055   7.621061   8.770969   8.884260   9.370248
    44  H    7.494766   6.048400   7.251498   7.203257   7.781751
    45  C    8.028772   6.241446   7.987735   8.103870   8.898458
    46  O    7.051762   5.140982   7.447800   7.445971   8.451085
    47  N    9.274740   7.363252   8.719285   9.048519   9.752507
    48  H    9.507960   7.459172   8.853857   9.258970  10.032436
    49  H   10.091582   8.252429   9.315154   9.706261  10.276843
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756265   0.000000
    28  H    2.810421   3.859407   0.000000
    29  H    3.864080   2.849020   4.225230   0.000000
    30  H    5.413602   4.944253   4.250556   2.565115   0.000000
    31  O    7.770381   8.249283   5.113212   6.831946   4.639963
    32  H    8.439701   8.766372   5.858735   7.163034   4.791598
    33  H    8.234158   8.855765   5.525386   7.518486   5.414189
    34  Cu   5.815492   6.248394   3.267805   5.029008   3.190509
    35  C    7.427556   7.897208   5.387539   7.895971   6.703380
    36  H    7.966924   8.274206   6.179620   8.325880   7.217173
    37  H    6.495966   7.066070   4.609845   7.373898   6.493451
    38  H    8.123219   8.752262   5.946973   8.797001   7.526882
    39  C    7.385168   7.712547   5.123107   7.171649   5.590492
    40  H    7.085659   7.581941   4.572014   6.974118   5.307962
    41  H    8.447580   8.713137   6.145626   7.971978   6.173917
    42  C    6.729040   6.732332   4.819973   5.995407   4.512473
    43  H    7.297987   7.139559   5.671497   6.505937   5.193947
    44  H    5.657856   5.696335   3.906264   5.233962   4.131259
    45  C    7.101850   6.949480   5.142960   5.579799   3.607112
    46  O    6.799021   6.781030   4.636557   5.180530   2.924928
    47  N    8.105729   7.720145   6.366906   6.109734   4.108324
    48  H    8.572938   8.119136   6.848798   6.193335   4.010092
    49  H    8.568468   8.107178   6.976443   6.684692   4.916189
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976604   0.000000
    33  H    0.975863   1.633132   0.000000
    34  Cu   2.006152   2.628286   2.700409   0.000000
    35  C    5.261100   5.417131   5.830356   4.735110   0.000000
    36  H    6.142528   6.184214   6.770664   5.600107   1.096641
    37  H    5.502069   5.815396   6.054495   4.624623   1.098070
    38  H    5.439855   5.624892   5.854264   5.213900   1.095694
    39  C    3.982448   4.007466   4.675706   3.622422   1.541997
    40  H    3.085406   3.299887   3.697856   2.824794   2.176321
    41  H    4.126036   3.922372   4.785781   4.238321   2.173639
    42  C    4.340660   4.295049   5.211546   3.485274   2.566624
    43  H    5.353095   5.203867   6.229683   4.561629   2.794346
    44  H    4.607742   4.762229   5.447115   3.295548   2.789161
    45  C    3.675009   3.427268   4.636759   3.029368   3.916152
    46  O    2.645663   2.519380   3.617427   1.978767   4.535366
    47  N    4.593763   4.109315   5.548683   4.213220   4.840060
    48  H    4.638047   4.041641   5.566223   4.452667   5.763575
    49  H    5.474891   4.979330   6.415950   5.078089   4.842366
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773362   0.000000
    38  H    1.766319   1.775692   0.000000
    39  C    2.191723   2.197729   2.183791   0.000000
    40  H    3.094491   2.544824   2.513565   1.101324   0.000000
    41  H    2.535337   3.096242   2.505014   1.098303   1.764618
    42  C    2.828196   2.834821   3.520690   1.559402   2.189068
    43  H    2.611264   3.160423   3.796993   2.183576   3.088890
    44  H    3.148513   2.611060   3.797837   2.184241   2.537003
    45  C    4.244010   4.232895   4.726758   2.551776   2.772210
    46  O    5.103340   4.729948   5.210376   3.113402   2.841958
    47  N    4.928841   5.285200   5.650169   3.534161   3.940978
    48  H    5.907792   6.208407   6.518901   4.375795   4.628568
    49  H    4.702695   5.353725   5.684146   3.737170   4.382091
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185572   0.000000
    43  H    2.529769   1.095535   0.000000
    44  H    3.086891   1.098514   1.766446   0.000000
    45  C    2.797943   1.514592   2.156744   2.129629   0.000000
    46  O    3.434334   2.463508   3.346567   2.743548   1.298289
    47  N    3.459589   2.467831   2.563388   3.189754   1.342249
    48  H    4.228146   3.403482   3.579028   4.052311   2.053461
    49  H    3.568852   2.656747   2.314307   3.442387   2.063644
                   46         47         48         49
    46  O    0.000000
    47  N    2.269538   0.000000
    48  H    2.490617   1.016653   0.000000
    49  H    3.199567   1.014299   1.740397   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.195322    1.277600    1.662249
      2          6           0        4.713373    1.980807    0.363286
      3          6           0        3.515509    1.309192   -0.246418
      4          6           0        2.160571    1.588802   -0.161434
      5          7           0        3.591426    0.136038   -1.013250
      6          6           0        2.335989   -0.267324   -1.364051
      7          7           0        1.437851    0.598032   -0.854751
      8          6           0        0.767400   -5.618347    0.549572
      9          6           0        0.116861   -4.513516    1.426418
     10          6           0       -0.375372   -3.331754    0.637092
     11          6           0        0.075964   -2.024144    0.549307
     12          7           0       -1.472226   -3.392190   -0.238763
     13          6           0       -1.667297   -2.172286   -0.815434
     14          7           0       -0.733136   -1.313942   -0.356732
     15          1           0        4.407771    1.272430    2.424683
     16          1           0        6.059540    1.810563    2.072278
     17          1           0        5.502724    0.240918    1.475591
     18          1           0        4.452754    3.020695    0.588533
     19          1           0        5.534374    2.016612   -0.365438
     20          1           0        1.680758    2.407561    0.350370
     21          1           0        4.452418   -0.331370   -1.278904
     22          1           0        2.116352   -1.140663   -1.956529
     23          1           0        0.056625   -6.046552   -0.168846
     24          1           0        1.626533   -5.229122   -0.009046
     25          1           0        1.120352   -6.435047    1.187754
     26          1           0        0.846328   -4.154149    2.160539
     27          1           0       -0.713801   -4.944950    2.002118
     28          1           0        0.897648   -1.563759    1.071635
     29          1           0       -2.030557   -4.220519   -0.418267
     30          1           0       -2.446370   -1.943895   -1.524567
     31          8           0       -0.489550    2.228358   -2.065316
     32          1           0       -1.328439    2.642600   -2.345361
     33          1           0        0.298701    2.623155   -2.483770
     34         29           0       -0.534845    0.549301   -0.968337
     35          6           0       -1.474349    2.843209    3.066087
     36          1           0       -2.320979    2.981393    3.749274
     37          1           0       -0.898891    1.975808    3.415689
     38          1           0       -0.837384    3.730645    3.151404
     39          6           0       -1.955021    2.657100    1.612791
     40          1           0       -1.085854    2.553624    0.944394
     41          1           0       -2.499521    3.553091    1.285695
     42          6           0       -2.876753    1.407875    1.465888
     43          1           0       -3.746295    1.517450    2.123222
     44          1           0       -2.330783    0.513121    1.794621
     45          6           0       -3.320886    1.189122    0.034497
     46          8           0       -2.478486    0.916643   -0.915067
     47          7           0       -4.620617    1.311267   -0.277612
     48          1           0       -4.933122    1.188893   -1.237273
     49          1           0       -5.317015    1.539289    0.423700
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2172696      0.1889453      0.1283592
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.1232871923 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12868 LenP2D=   50554.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000277    0.000186   -0.001938 Ang=  -0.23 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140481     A.U. after   11 cycles
            NFock= 11  Conv=0.91D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12868 LenP2D=   50554.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000016801    0.000007028   -0.000015401
      3        6          -0.000022733   -0.000014110   -0.000064770
      4        6           0.000029586   -0.000032854    0.000152599
      5        7          -0.000011566   -0.000024174    0.000015056
      6        6          -0.000009899    0.000002954    0.000052843
      7        7           0.000065730    0.000070436   -0.000235742
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003588    0.000046356   -0.000011609
     10        6           0.000069413   -0.000033837   -0.000005613
     11        6          -0.000011348   -0.000023705   -0.000003045
     12        7          -0.000045508    0.000033745    0.000009934
     13        6          -0.000017699   -0.000021057    0.000010188
     14        7           0.000039930   -0.000025714   -0.000025257
     15        1           0.000002503   -0.000008073    0.000000309
     16        1           0.000010679   -0.000011122   -0.000002747
     17        1          -0.000000795   -0.000014148   -0.000013459
     18        1           0.000003741    0.000019200   -0.000000685
     19        1           0.000009593    0.000012167    0.000022199
     20        1          -0.000003022    0.000002650   -0.000028967
     21        1          -0.000005146   -0.000010040    0.000005495
     22        1          -0.000007093   -0.000000287   -0.000017585
     23        1          -0.000007472    0.000005834    0.000002416
     24        1           0.000006784   -0.000008417    0.000002791
     25        1           0.000003300   -0.000000522   -0.000003133
     26        1           0.000003488    0.000001537   -0.000011559
     27        1          -0.000002397    0.000013368   -0.000002464
     28        1           0.000004965    0.000004729    0.000001576
     29        1          -0.000003879    0.000002755   -0.000007412
     30        1           0.000003612    0.000012895   -0.000004078
     31        8          -0.000068234    0.000093748   -0.000092617
     32        1           0.000070385   -0.000009326    0.000047052
     33        1           0.000000096   -0.000065552   -0.000001101
     34       29          -0.000050489    0.000004343    0.000225608
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000007025    0.000009974   -0.000010498
     37        1          -0.000014606   -0.000000842   -0.000008960
     38        1          -0.000005488    0.000010326    0.000016791
     39        6           0.000130323   -0.000053837    0.000042636
     40        1          -0.000029285    0.000026147    0.000001537
     41        1          -0.000003585    0.000018021    0.000003552
     42        6          -0.000146222   -0.000011792   -0.000009467
     43        1           0.000010631   -0.000005412   -0.000009606
     44        1           0.000013192   -0.000012800    0.000013604
     45        6          -0.000035169    0.000241514   -0.000067877
     46        8           0.000026051   -0.000172523   -0.000038496
     47        7           0.000043713   -0.000058668    0.000007658
     48        1           0.000003251   -0.000013498    0.000010197
     49        1           0.000000782    0.000002127   -0.000012633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000241514 RMS     0.000049178

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000134124 RMS     0.000025328
 Search for a local minimum.
 Step number  22 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22
 DE=  1.01D-07 DEPred=-2.03D-06 R=-4.98D-02
 Trust test=-4.98D-02 RLast= 3.06D-02 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00118   0.00213   0.00231   0.00232   0.00234
     Eigenvalues ---    0.00278   0.00414   0.00579   0.00667   0.00746
     Eigenvalues ---    0.01021   0.01214   0.01401   0.01566   0.01642
     Eigenvalues ---    0.01812   0.01904   0.01955   0.01970   0.02050
     Eigenvalues ---    0.02220   0.02271   0.02307   0.02399   0.02446
     Eigenvalues ---    0.02712   0.03279   0.03603   0.03836   0.04005
     Eigenvalues ---    0.04070   0.04297   0.04535   0.04743   0.04920
     Eigenvalues ---    0.04947   0.05306   0.05319   0.05324   0.05351
     Eigenvalues ---    0.05353   0.05440   0.05474   0.05562   0.05568
     Eigenvalues ---    0.05932   0.07783   0.08251   0.09264   0.09449
     Eigenvalues ---    0.09612   0.11970   0.12147   0.12634   0.12829
     Eigenvalues ---    0.12964   0.13098   0.13237   0.14497   0.15594
     Eigenvalues ---    0.15890   0.15949   0.15987   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16008   0.16010   0.16023   0.16036   0.16048
     Eigenvalues ---    0.16088   0.16151   0.16194   0.16227   0.18307
     Eigenvalues ---    0.21448   0.21903   0.22140   0.22466   0.22950
     Eigenvalues ---    0.23057   0.23642   0.24150   0.24310   0.24967
     Eigenvalues ---    0.25262   0.25936   0.27309   0.27416   0.28101
     Eigenvalues ---    0.28542   0.30693   0.31790   0.32383   0.32931
     Eigenvalues ---    0.33499   0.33621   0.33839   0.33855   0.33918
     Eigenvalues ---    0.33948   0.33963   0.33982   0.34044   0.34056
     Eigenvalues ---    0.34112   0.34162   0.34178   0.34192   0.34231
     Eigenvalues ---    0.34380   0.36176   0.36284   0.36361   0.36407
     Eigenvalues ---    0.39578   0.40297   0.42677   0.42916   0.44936
     Eigenvalues ---    0.45091   0.45145   0.45189   0.45354   0.45599
     Eigenvalues ---    0.50184   0.50914   0.51459   0.51772   0.53410
     Eigenvalues ---    0.53779   0.57729   0.701501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-4.50376140D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52640   -0.41524   -0.34100    0.20966    0.02019
 Iteration  1 RMS(Cart)=  0.00541613 RMS(Int)=  0.00000674
 Iteration  2 RMS(Cart)=  0.00001188 RMS(Int)=  0.00000233
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000233
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00002   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071  -0.00003   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00003   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00001   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00003   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00003   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00001   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00001   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93613   0.00001   0.00008   0.00002   0.00010   2.93623
    R2        2.07144   0.00001   0.00003  -0.00001   0.00002   2.07147
    R3        2.06927  -0.00001  -0.00003   0.00000  -0.00003   2.06924
    R4        2.07358  -0.00001   0.00001  -0.00004  -0.00003   2.07355
    R5        2.83942   0.00004  -0.00006   0.00013   0.00007   2.83950
    R6        2.07011  -0.00001   0.00001  -0.00004  -0.00002   2.07009
    R7        2.07557  -0.00001   0.00000  -0.00002  -0.00002   2.07555
    R8        2.61934   0.00001   0.00004   0.00000   0.00004   2.61938
    R9        2.65241  -0.00002  -0.00003  -0.00004  -0.00007   2.65235
   R10        2.66219   0.00004  -0.00004   0.00007   0.00004   2.66223
   R11        2.03752  -0.00001   0.00002  -0.00002   0.00000   2.03751
   R12        2.57855   0.00000  -0.00002   0.00003   0.00000   2.57855
   R13        1.91819  -0.00001   0.00002  -0.00002  -0.00001   1.91818
   R14        2.54579  -0.00003   0.00003  -0.00007  -0.00004   2.54575
   R15        2.03704   0.00000   0.00000   0.00000  -0.00001   2.03704
   R16        3.73517   0.00001  -0.00049   0.00014  -0.00035   3.73482
   R17        2.93529  -0.00004  -0.00004  -0.00010  -0.00014   2.93515
   R18        2.07413  -0.00001   0.00003  -0.00003   0.00001   2.07413
   R19        2.07152  -0.00001   0.00004  -0.00005  -0.00001   2.07151
   R20        2.06910   0.00000   0.00001   0.00000   0.00000   2.06910
   R21        2.84207   0.00001   0.00000   0.00005   0.00005   2.84212
   R22        2.07026  -0.00001   0.00005  -0.00003   0.00001   2.07028
   R23        2.07661  -0.00001   0.00003  -0.00004  -0.00001   2.07660
   R24        2.61934   0.00001  -0.00006   0.00004  -0.00001   2.61932
   R25        2.65496  -0.00004   0.00008  -0.00009  -0.00001   2.65494
   R26        2.65904  -0.00001  -0.00007   0.00001  -0.00007   2.65897
   R27        2.03525   0.00000   0.00000  -0.00001  -0.00001   2.03524
   R28        2.57639   0.00001   0.00000   0.00001   0.00001   2.57640
   R29        1.91794   0.00000   0.00000  -0.00001  -0.00001   1.91793
   R30        2.54925  -0.00002   0.00008  -0.00005   0.00003   2.54928
   R31        2.03704   0.00000   0.00001  -0.00002  -0.00001   2.03703
   R32        3.72475   0.00001   0.00038  -0.00018   0.00020   3.72495
   R33        1.84551  -0.00001   0.00007  -0.00004   0.00003   1.84554
   R34        1.84411  -0.00004   0.00005  -0.00009  -0.00005   1.84407
   R35        3.79108   0.00003  -0.00027   0.00040   0.00013   3.79121
   R36        3.73933   0.00003  -0.00017   0.00026   0.00009   3.73942
   R37        2.07235  -0.00001   0.00005  -0.00005   0.00000   2.07235
   R38        2.07505  -0.00001  -0.00003  -0.00001  -0.00004   2.07501
   R39        2.07056   0.00000   0.00003   0.00001   0.00004   2.07060
   R40        2.91395   0.00000  -0.00019   0.00008  -0.00011   2.91384
   R41        2.08120   0.00002   0.00002   0.00004   0.00006   2.08126
   R42        2.07549  -0.00001   0.00003  -0.00006  -0.00002   2.07547
   R43        2.94684  -0.00009   0.00009  -0.00022  -0.00013   2.94672
   R44        2.07026   0.00000   0.00005  -0.00002   0.00004   2.07030
   R45        2.07589   0.00000   0.00001   0.00000   0.00001   2.07590
   R46        2.86216   0.00005  -0.00010   0.00011   0.00000   2.86217
   R47        2.45341  -0.00012   0.00009  -0.00010  -0.00001   2.45340
   R48        2.53648   0.00008  -0.00019   0.00013  -0.00006   2.53643
   R49        1.92120  -0.00001  -0.00001  -0.00001  -0.00002   1.92117
   R50        1.91675  -0.00001   0.00002  -0.00002   0.00001   1.91675
    A1        1.93990  -0.00001  -0.00005  -0.00002  -0.00007   1.93982
    A2        1.91514   0.00001   0.00008   0.00004   0.00012   1.91526
    A3        1.95226  -0.00002  -0.00020  -0.00009  -0.00029   1.95197
    A4        1.88481   0.00000   0.00004   0.00001   0.00004   1.88486
    A5        1.89140   0.00001   0.00003   0.00001   0.00003   1.89143
    A6        1.87804   0.00001   0.00012   0.00006   0.00018   1.87822
    A7        1.96517  -0.00001  -0.00032   0.00008  -0.00025   1.96492
    A8        1.90872  -0.00001   0.00015  -0.00008   0.00007   1.90879
    A9        1.91514  -0.00001  -0.00008  -0.00011  -0.00019   1.91495
   A10        1.89450   0.00001   0.00016   0.00014   0.00030   1.89480
   A11        1.91905   0.00001   0.00011  -0.00004   0.00006   1.91911
   A12        1.85804   0.00000   0.00001   0.00001   0.00002   1.85807
   A13        2.29729   0.00005  -0.00012   0.00019   0.00007   2.29736
   A14        2.15576  -0.00003   0.00005  -0.00008  -0.00003   2.15572
   A15        1.82862  -0.00002   0.00004  -0.00012  -0.00008   1.82854
   A16        1.90650   0.00000  -0.00005   0.00005   0.00001   1.90651
   A17        2.23610   0.00000   0.00002   0.00000   0.00002   2.23612
   A18        2.14048   0.00000   0.00002  -0.00004  -0.00002   2.14046
   A19        1.91534   0.00003  -0.00002   0.00014   0.00012   1.91546
   A20        2.18185  -0.00002   0.00002  -0.00011  -0.00009   2.18176
   A21        2.18586  -0.00001   0.00000  -0.00003  -0.00003   2.18583
   A22        1.90320  -0.00001   0.00001  -0.00009  -0.00008   1.90312
   A23        2.17519   0.00000  -0.00007   0.00007   0.00000   2.17519
   A24        2.20479   0.00000   0.00007   0.00001   0.00008   2.20487
   A25        1.87108   0.00000   0.00002   0.00001   0.00003   1.87111
   A26        2.16233  -0.00009  -0.00052  -0.00024  -0.00076   2.16157
   A27        2.24954   0.00009   0.00047   0.00021   0.00068   2.25022
   A28        1.95603   0.00000   0.00004   0.00000   0.00005   1.95608
   A29        1.94266   0.00000   0.00000  -0.00002  -0.00002   1.94264
   A30        1.91402   0.00000   0.00000   0.00004   0.00004   1.91406
   A31        1.88863   0.00000  -0.00002  -0.00002  -0.00004   1.88858
   A32        1.87471   0.00000  -0.00005   0.00000  -0.00005   1.87466
   A33        1.88517   0.00000   0.00002   0.00001   0.00003   1.88520
   A34        1.98199   0.00003   0.00012   0.00011   0.00023   1.98223
   A35        1.90999   0.00000   0.00000  -0.00002  -0.00002   1.90998
   A36        1.91035  -0.00002   0.00002  -0.00013  -0.00010   1.91025
   A37        1.88795  -0.00001  -0.00012   0.00002  -0.00010   1.88785
   A38        1.91352   0.00000  -0.00001   0.00000  -0.00001   1.91351
   A39        1.85569   0.00001  -0.00002   0.00000  -0.00001   1.85567
   A40        2.30224  -0.00003  -0.00026   0.00002  -0.00024   2.30200
   A41        2.15185   0.00005   0.00029   0.00003   0.00032   2.15217
   A42        1.82897  -0.00002  -0.00002  -0.00006  -0.00008   1.82889
   A43        1.90678   0.00001   0.00008   0.00003   0.00011   1.90689
   A44        2.24078  -0.00001  -0.00012   0.00000  -0.00012   2.24065
   A45        2.13557   0.00000   0.00003  -0.00002   0.00001   2.13557
   A46        1.91442   0.00002  -0.00003   0.00007   0.00004   1.91446
   A47        2.18322   0.00000  -0.00003  -0.00001  -0.00004   2.18317
   A48        2.18553  -0.00001   0.00006  -0.00006   0.00000   2.18554
   A49        1.90331   0.00000   0.00001  -0.00002   0.00000   1.90331
   A50        2.17882   0.00000   0.00000   0.00000  -0.00001   2.17881
   A51        2.20106   0.00000  -0.00001   0.00002   0.00001   2.20106
   A52        1.87128  -0.00001  -0.00004  -0.00002  -0.00006   1.87122
   A53        2.23836  -0.00001   0.00001  -0.00010  -0.00009   2.23826
   A54        2.17200   0.00002   0.00005   0.00011   0.00015   2.17215
   A55        1.98153   0.00002   0.00001   0.00017   0.00018   1.98171
   A56        2.08565  -0.00013  -0.00113  -0.00069  -0.00182   2.08383
   A57        2.20348   0.00011   0.00075   0.00064   0.00139   2.20487
   A58        1.67687  -0.00001  -0.00008   0.00028   0.00020   1.67707
   A59        1.55905   0.00003   0.00038  -0.00023   0.00016   1.55921
   A60        2.91396   0.00000   0.00036  -0.00030   0.00007   2.91403
   A61        2.86915  -0.00005  -0.00093  -0.00063  -0.00157   2.86758
   A62        1.63917   0.00002   0.00047   0.00044   0.00091   1.64008
   A63        1.45204  -0.00002  -0.00086  -0.00046  -0.00132   1.45073
   A64        1.88155   0.00000  -0.00007   0.00005  -0.00002   1.88154
   A65        1.87364  -0.00001  -0.00010   0.00001  -0.00010   1.87355
   A66        1.94089   0.00000   0.00009   0.00001   0.00010   1.94098
   A67        1.88635  -0.00002  -0.00006  -0.00007  -0.00014   1.88621
   A68        1.94775   0.00000   0.00010  -0.00006   0.00004   1.94779
   A69        1.93088   0.00002   0.00003   0.00007   0.00010   1.93098
   A70        1.91487  -0.00002   0.00013  -0.00011   0.00002   1.91489
   A71        1.91428   0.00000   0.00009  -0.00011  -0.00002   1.91426
   A72        1.94951   0.00000  -0.00002   0.00004   0.00001   1.94952
   A73        1.86206   0.00000   0.00002  -0.00005  -0.00003   1.86203
   A74        1.91138   0.00002  -0.00008   0.00016   0.00008   1.91147
   A75        1.90968   0.00001  -0.00013   0.00006  -0.00007   1.90961
   A76        1.90975  -0.00001  -0.00029   0.00009  -0.00020   1.90955
   A77        1.90767  -0.00003   0.00011  -0.00007   0.00005   1.90772
   A78        1.95849   0.00010   0.00020   0.00025   0.00045   1.95895
   A79        1.87171   0.00001   0.00010  -0.00013  -0.00003   1.87168
   A80        1.92704  -0.00005   0.00007  -0.00028  -0.00021   1.92682
   A81        1.88695  -0.00002  -0.00020   0.00013  -0.00007   1.88688
   A82        2.13089   0.00011  -0.00020   0.00033   0.00014   2.13103
   A83        2.08353  -0.00008   0.00012  -0.00021  -0.00010   2.08343
   A84        2.06841  -0.00002   0.00008  -0.00010  -0.00003   2.06838
   A85        2.10155   0.00001   0.00025  -0.00001   0.00024   2.10180
   A86        2.12294   0.00000  -0.00024   0.00007  -0.00017   2.12277
   A87        2.05859  -0.00002  -0.00001  -0.00007  -0.00007   2.05852
   A88        2.74278  -0.00002  -0.00006  -0.00029  -0.00033   2.74244
   A89        2.38584  -0.00006   0.00056   0.00010   0.00067   2.38651
    D1       -1.04622   0.00000  -0.00067  -0.00009  -0.00076  -1.04697
    D2        1.06141   0.00001  -0.00058   0.00009  -0.00049   1.06092
    D3        3.09343   0.00000  -0.00052  -0.00001  -0.00053   3.09290
    D4       -3.12975   0.00000  -0.00073  -0.00011  -0.00084  -3.13060
    D5       -1.02212   0.00000  -0.00064   0.00006  -0.00058  -1.02270
    D6        1.00990   0.00000  -0.00058  -0.00003  -0.00061   1.00928
    D7        1.07052  -0.00001  -0.00081  -0.00015  -0.00097   1.06955
    D8       -3.10504   0.00000  -0.00072   0.00002  -0.00070  -3.10573
    D9       -1.07302   0.00000  -0.00066  -0.00007  -0.00074  -1.07375
   D10        1.69870  -0.00002  -0.00274  -0.00212  -0.00486   1.69385
   D11       -1.37405   0.00000  -0.00224  -0.00186  -0.00410  -1.37815
   D12       -0.41706  -0.00001  -0.00283  -0.00216  -0.00499  -0.42205
   D13        2.79337   0.00000  -0.00234  -0.00190  -0.00424   2.78914
   D14       -2.44314  -0.00003  -0.00299  -0.00223  -0.00523  -2.44837
   D15        0.76729  -0.00001  -0.00250  -0.00197  -0.00447   0.76282
   D16       -3.07482   0.00000   0.00050  -0.00008   0.00041  -3.07441
   D17        0.05164   0.00002   0.00051   0.00063   0.00114   0.05278
   D18        0.00743  -0.00001   0.00007  -0.00031  -0.00024   0.00719
   D19        3.13389   0.00000   0.00008   0.00041   0.00049   3.13438
   D20        3.08411   0.00000  -0.00073  -0.00007  -0.00080   3.08331
   D21       -0.07416   0.00000  -0.00093   0.00007  -0.00087  -0.07502
   D22       -0.00428   0.00001  -0.00034   0.00012  -0.00022  -0.00450
   D23        3.12064   0.00001  -0.00055   0.00026  -0.00029   3.12035
   D24       -0.00803   0.00001   0.00022   0.00039   0.00061  -0.00741
   D25        3.11195  -0.00002  -0.00084  -0.00046  -0.00129   3.11066
   D26       -3.13548   0.00000   0.00021  -0.00028  -0.00007  -3.13555
   D27       -0.01550  -0.00003  -0.00085  -0.00113  -0.00197  -0.01748
   D28       -0.00061   0.00000   0.00049   0.00012   0.00061   0.00001
   D29        3.13892   0.00000  -0.00047   0.00006  -0.00041   3.13851
   D30       -3.12548   0.00000   0.00070  -0.00002   0.00068  -3.12479
   D31        0.01405   0.00000  -0.00027  -0.00007  -0.00034   0.01371
   D32        0.00521  -0.00001  -0.00043  -0.00031  -0.00074   0.00447
   D33       -3.11333   0.00003   0.00071   0.00060   0.00131  -3.11201
   D34       -3.13427   0.00000   0.00055  -0.00025   0.00030  -3.13397
   D35        0.03038   0.00003   0.00170   0.00066   0.00235   0.03273
   D36       -2.22865   0.00001   0.00131   0.00100   0.00231  -2.22634
   D37        1.16908   0.00005   0.00219   0.00167   0.00385   1.17293
   D38        0.21177   0.00003   0.00591   0.00442   0.01033   0.22210
   D39        0.88641  -0.00003   0.00000  -0.00004  -0.00004   0.88637
   D40       -1.99905   0.00001   0.00088   0.00062   0.00150  -1.99755
   D41       -2.95636   0.00000   0.00460   0.00337   0.00798  -2.94837
   D42       -1.08167   0.00000   0.00027  -0.00022   0.00005  -1.08162
   D43        3.09013   0.00000   0.00035  -0.00031   0.00004   3.09017
   D44        1.06294   0.00001   0.00035  -0.00023   0.00012   1.06306
   D45        1.03610   0.00000   0.00028  -0.00026   0.00001   1.03611
   D46       -1.07528   0.00000   0.00035  -0.00036   0.00000  -1.07528
   D47       -3.10247   0.00000   0.00036  -0.00028   0.00009  -3.10239
   D48        3.12111   0.00000   0.00030  -0.00024   0.00006   3.12116
   D49        1.00972   0.00000   0.00038  -0.00033   0.00005   1.00977
   D50       -1.01747   0.00000   0.00039  -0.00025   0.00013  -1.01733
   D51       -1.91766  -0.00001  -0.00208  -0.00037  -0.00245  -1.92011
   D52        1.20377  -0.00001  -0.00156  -0.00067  -0.00223   1.20154
   D53        0.20606   0.00000  -0.00210  -0.00030  -0.00240   0.20366
   D54       -2.95570  -0.00001  -0.00157  -0.00060  -0.00217  -2.95787
   D55        2.22266   0.00000  -0.00219  -0.00028  -0.00248   2.22018
   D56       -0.93910  -0.00001  -0.00166  -0.00059  -0.00225  -0.94135
   D57        3.12627   0.00000   0.00031   0.00003   0.00034   3.12661
   D58       -0.02738   0.00000  -0.00077   0.00031  -0.00045  -0.02783
   D59        0.00211   0.00000  -0.00014   0.00029   0.00014   0.00225
   D60        3.13164   0.00000  -0.00122   0.00057  -0.00065   3.13099
   D61       -3.13136   0.00000  -0.00046   0.00014  -0.00032  -3.13168
   D62        0.00442   0.00000  -0.00094   0.00014  -0.00080   0.00362
   D63       -0.00529   0.00000  -0.00006  -0.00009  -0.00015  -0.00543
   D64        3.13049   0.00000  -0.00054  -0.00009  -0.00063   3.12986
   D65        0.00177   0.00000   0.00030  -0.00038  -0.00009   0.00168
   D66       -3.08142   0.00000   0.00016  -0.00018  -0.00001  -3.08143
   D67       -3.12863   0.00000   0.00130  -0.00065   0.00065  -3.12798
   D68        0.07137   0.00000   0.00117  -0.00044   0.00072   0.07209
   D69        0.00662   0.00000   0.00025  -0.00015   0.00010   0.00672
   D70       -3.13672  -0.00001  -0.00075  -0.00009  -0.00084  -3.13756
   D71       -3.12915   0.00001   0.00073  -0.00014   0.00058  -3.12857
   D72        0.01070   0.00000  -0.00027  -0.00009  -0.00036   0.01034
   D73       -0.00511   0.00000  -0.00033   0.00032  -0.00001  -0.00511
   D74        3.08087  -0.00001  -0.00020   0.00012  -0.00009   3.08078
   D75        3.13826   0.00001   0.00068   0.00026   0.00095   3.13920
   D76       -0.05895   0.00000   0.00081   0.00006   0.00086  -0.05809
   D77        0.55430   0.00000  -0.00147   0.00087  -0.00061   0.55369
   D78        2.46905   0.00001  -0.00157   0.00016  -0.00142   2.46764
   D79       -2.44084   0.00000  -0.00253   0.00046  -0.00206  -2.44290
   D80       -2.51963   0.00000  -0.00162   0.00111  -0.00052  -2.52015
   D81       -0.60488   0.00001  -0.00172   0.00040  -0.00132  -0.60620
   D82        0.76841   0.00000  -0.00268   0.00071  -0.00196   0.76645
   D83       -3.08922  -0.00001  -0.00240   0.00005  -0.00234  -3.09156
   D84        1.26403  -0.00001  -0.00229   0.00065  -0.00163   1.26240
   D85       -0.13455  -0.00001  -0.00160   0.00016  -0.00144  -0.13599
   D86        0.23324   0.00000   0.00028  -0.00083  -0.00055   0.23269
   D87       -1.69670  -0.00001   0.00039  -0.00023   0.00016  -1.69654
   D88       -3.09527  -0.00001   0.00108  -0.00072   0.00035  -3.09493
   D89       -0.37548  -0.00001  -0.00253  -0.00197  -0.00449  -0.37997
   D90        2.79106   0.00000  -0.00333  -0.00111  -0.00444   2.78662
   D91        1.44255   0.00001  -0.00157  -0.00039  -0.00197   1.44059
   D92       -1.67410   0.00002  -0.00237   0.00046  -0.00191  -1.67601
   D93       -1.96991  -0.00003  -0.00253  -0.00101  -0.00355  -1.97346
   D94        1.19662  -0.00002  -0.00334  -0.00016  -0.00350   1.19313
   D95        3.10950  -0.00001  -0.00027  -0.00003  -0.00030   3.10920
   D96        1.06956   0.00001  -0.00042   0.00015  -0.00026   1.06930
   D97       -1.05078   0.00000  -0.00029   0.00012  -0.00017  -1.05095
   D98       -1.07195  -0.00001  -0.00022   0.00000  -0.00022  -1.07218
   D99       -3.11189   0.00001  -0.00037   0.00018  -0.00019  -3.11208
   D100       1.05095   0.00000  -0.00025   0.00015  -0.00010   1.05085
   D101       1.02903  -0.00001  -0.00021  -0.00009  -0.00030   1.02873
   D102      -1.01090   0.00000  -0.00037   0.00010  -0.00027  -1.01117
   D103      -3.13125   0.00000  -0.00024   0.00006  -0.00018  -3.13142
   D104       1.02739   0.00000  -0.00146  -0.00111  -0.00258   1.02481
   D105      -1.01743   0.00001  -0.00148  -0.00097  -0.00245  -1.01988
   D106      -3.11051   0.00000  -0.00144  -0.00124  -0.00268  -3.11319
   D107      -3.13088  -0.00001  -0.00137  -0.00111  -0.00248  -3.13337
   D108       1.10748   0.00000  -0.00139  -0.00097  -0.00236   1.10513
   D109      -0.98559  -0.00002  -0.00135  -0.00124  -0.00259  -0.98818
   D110      -1.09561   0.00000  -0.00146  -0.00105  -0.00251  -1.09813
   D111      -3.14043   0.00001  -0.00148  -0.00090  -0.00239   3.14037
   D112       1.04968  -0.00001  -0.00144  -0.00117  -0.00262   1.04706
   D113       1.11202  -0.00001  -0.00077  -0.00073  -0.00150   1.11052
   D114      -2.00025  -0.00002  -0.00068  -0.00134  -0.00202  -2.00227
   D115      -3.03566   0.00001  -0.00095  -0.00065  -0.00159  -3.03725
   D116       0.13526   0.00000  -0.00086  -0.00125  -0.00212   0.13314
   D117      -0.99308  -0.00003  -0.00090  -0.00089  -0.00179  -0.99487
   D118       2.17784  -0.00003  -0.00081  -0.00150  -0.00231   2.17552
   D119       3.11698   0.00001   0.00055   0.00017   0.00072   3.11770
   D120      -0.00924   0.00001   0.00026   0.00040   0.00067  -0.00857
   D121       0.00366   0.00000   0.00064  -0.00042   0.00022   0.00387
   D122      -3.12256   0.00000   0.00035  -0.00019   0.00016  -3.12240
         Item               Value     Threshold  Converged?
 Maximum Force            0.000134     0.000450     YES
 RMS     Force            0.000025     0.000300     YES
 Maximum Displacement     0.017834     0.001800     NO 
 RMS     Displacement     0.005412     0.001200     NO 
 Predicted change in Energy=-1.198028D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.150955    2.791990    0.364591
      3          6           0       -2.903201    2.077799   -0.072257
      4          6           0       -2.581276    0.730329   -0.117039
      5          7           0       -1.731753    2.739013   -0.472871
      6          6           0       -0.754198    1.824836   -0.738498
      7          7           0       -1.241089    0.586703   -0.526871
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.217105    1.121720    3.066894
     10          6           0        2.594504    0.318714    1.958054
     11          6           0        1.284935    0.209095    1.517321
     12          7           0        3.332634   -0.513007    1.099421
     13          6           0        2.496679   -1.095915    0.193781
     14          7           0        1.236572   -0.670956    0.420502
     15          1           0       -3.903929    2.480708    2.529456
     16          1           0       -4.996613    3.808925    2.100404
     17          1           0       -3.247319    4.031320    1.956525
     18          1           0       -4.997448    2.102715    0.273228
     19          1           0       -4.358831    3.631579   -0.312326
     20          1           0       -3.208904   -0.112334    0.124884
     21          1           0       -1.633638    3.745055   -0.565574
     22          1           0        0.242266    2.071617   -1.067350
     23          1           0        4.965443    1.926789    1.974314
     24          1           0        3.540965    2.988955    1.944431
     25          1           0        4.514087    2.839316    3.418709
     26          1           0        2.411637    1.524267    3.690907
     27          1           0        3.808481    0.459989    3.714924
     28          1           0        0.403688    0.683848    1.914748
     29          1           0        4.336849   -0.653175    1.143900
     30          1           0        2.806461   -1.782863   -0.577008
     31          8           0       -1.530126   -1.626659   -2.217019
     32          1           0       -1.456834   -2.507728   -2.631907
     33          1           0       -2.111927   -1.013408   -2.704556
     34         29           0       -0.319835   -1.154364   -0.688275
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.798365   -4.478303    3.079419
     37          1           0       -2.454993   -2.738684    3.102486
     38          1           0       -3.944659   -3.348052    2.352599
     39          6           0       -2.159584   -3.682323    1.139805
     40          1           0       -2.282907   -2.751961    0.563435
     41          1           0       -2.626057   -4.482839    0.550041
     42          6           0       -0.640795   -3.987455    1.317855
     43          1           0       -0.520256   -4.917560    1.884084
     44          1           0       -0.175812   -3.185170    1.906814
     45          6           0        0.084838   -4.079018   -0.008444
     46          8           0        0.186750   -3.063320   -0.810632
     47          7           0        0.614537   -5.251967   -0.389445
     48          1           0        1.086882   -5.336653   -1.285702
     49          1           0        0.547819   -6.079840    0.192779
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553783   0.000000
     3  C    2.542655   1.502597   0.000000
     4  C    3.552083   2.635585   1.386115   0.000000
     5  N    3.323534   2.560603   1.403561   2.209778   0.000000
     6  C    4.441366   3.700021   2.264085   2.218642   1.364512
     7  N    4.572237   3.758366   2.278740   1.408791   2.208191
     8  C    8.270346   8.565352   7.496808   7.376069   6.600841
     9  C    7.700701   8.023749   6.944530   6.626601   6.295774
    10  C    7.298022   7.359174   6.118930   5.591435   5.521209
    11  C    6.187745   6.127727   4.853792   4.229705   4.411548
    12  N    8.355226   8.213836   6.853521   6.164414   6.220592
    13  C    8.067124   7.702988   6.269126   5.405312   5.747237
    14  N    6.773873   6.404730   4.993614   4.102257   4.608358
    15  H    1.096173   2.201036   2.816505   3.437611   3.714705
    16  H    1.094994   2.182279   3.478452   4.497628   4.292524
    17  H    1.097276   2.210600   2.837361   3.954721   3.141490
    18  H    2.177852   1.095445   2.122700   2.806000   3.409737
    19  H    2.184530   1.098334   2.142597   3.408091   2.779205
    20  H    3.914577   3.062682   2.220136   1.078205   3.266415
    21  H    3.437399   2.847881   2.152880   3.191829   1.015057
    22  H    5.332530   4.676515   3.299123   3.267191   2.166928
    23  H    9.133695   9.297768   8.131839   7.922010   7.176410
    24  H    7.610604   7.854955   6.813553   6.843456   5.805805
    25  H    8.735068   9.187645   8.233037   8.203262   7.359686
    26  H    6.968607   7.465863   6.535694   6.329294   5.998361
    27  H    8.580043   8.945144   7.874435   7.455604   7.309294
    28  H    5.180279   5.252811   4.102049   3.611140   3.805856
    29  H    9.311171   9.193438   7.832980   7.166903   7.137844
    30  H    8.881037   8.379829   6.910841   5.962837   6.407308
    31  O    6.864236   5.749602   4.495370   3.327195   4.705508
    32  H    7.777779   6.657650   5.447095   4.251346   5.680256
    33  H    6.558626   5.297014   4.136505   3.155337   4.382422
    34  Cu   6.343824   5.599975   4.183316   2.998749   4.147083
    35  C    6.993311   6.813005   6.188728   5.026315   7.050912
    36  H    7.986635   7.877624   7.275062   6.115090   8.114559
    37  H    6.384918   6.400056   5.786052   4.734484   6.581141
    38  H    6.677489   6.457155   6.033608   4.958943   7.066300
    39  C    7.276903   6.817862   5.933049   4.607492   6.634555
    40  H    6.440756   5.853592   4.910749   3.560676   5.615024
    41  H    8.024164   7.435244   6.595911   5.255866   7.348556
    42  C    8.073700   7.693557   6.621042   5.299234   7.045727
    43  H    8.955612   8.656096   7.644655   6.336478   8.102227
    44  H    7.567495   7.342116   6.249337   5.021292   6.571134
    45  C    8.667863   8.080338   6.843892   5.499980   7.071157
    46  O    8.099561   7.381158   6.043517   4.747085   6.120605
    47  N   10.002711   9.379965   8.136373   6.787879   8.328734
    48  H   10.532310   9.809855   8.506898   7.185363   8.591961
    49  H   10.585371  10.040785   8.861538   7.501042   9.133001
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347154   0.000000
     8  C    5.898653   6.410499   0.000000
     9  C    5.544964   5.751251   1.553215   0.000000
    10  C    4.555613   4.578040   2.557908   1.503987   0.000000
    11  C    3.443458   3.271408   3.661085   2.639572   1.386086
    12  N    5.054271   4.977262   3.254156   2.560591   1.404936
    13  C    4.468571   4.161905   4.434719   3.700230   2.263494
    14  N    3.396384   2.935648   4.648452   3.760265   2.277607
    15  H    4.585902   4.474271   8.018364   7.269443   6.872434
    16  H    5.476684   5.602611   9.246499   8.695996   8.356250
    17  H    4.283384   4.696552   7.587533   7.175477   6.921730
    18  H    4.371039   4.129005   9.394672   8.731884   7.978662
    19  H    4.054543   4.363211   9.046069   8.666794   8.029855
    20  H    3.244016   2.187632   8.080679   7.174392   6.101300
    21  H    2.119094   3.182888   6.702774   6.603515   5.998808
    22  H    1.077954   2.167356   5.310502   5.181114   4.214115
    23  H    6.331195   6.824427   1.097584   2.213268   2.864877
    24  H    5.196317   5.894590   1.096195   2.202584   2.833048
    25  H    6.787221   7.332389   1.094922   2.180842   3.488803
    26  H    5.452750   5.657834   2.178301   1.095543   2.118862
    27  H    6.520263   6.595988   2.180981   1.098889   2.140161
    28  H    3.111635   2.945545   4.091704   3.071561   2.221458
    29  H    5.966801   5.953333   3.272458   2.846399   2.154804
    30  H    5.071475   4.690418   5.303590   4.677954   3.299710
    31  O    3.834176   2.799842   8.366576   7.616399   6.182903
    32  H    4.780147   3.748763   8.999393   8.215530   6.743134
    33  H    3.710046   2.839194   8.796475   8.140454   6.757587
    34  Cu   3.011117   1.976379   6.485011   5.638421   4.203140
    35  C    6.625282   5.381171   9.108031   7.701696   6.724648
    36  H    7.647527   6.409737   9.684461   8.218655   7.304237
    37  H    6.202546   5.069911   8.286960   6.861244   6.012888
    38  H    6.818555   5.575207   9.834009   8.472304   7.507429
    39  C    5.985978   4.673973   8.774454   7.463329   6.267310
    40  H    4.997905   3.663445   8.383579   7.177941   5.929853
    41  H    6.704547   5.364525   9.761361   8.478689   7.231298
    42  C    6.166375   4.968530   7.969197   6.636731   5.424031
    43  H    7.238271   6.052208   8.592094   7.199987   6.093092
    44  H    5.694942   4.613531   6.982862   5.604192   4.467043
    45  C    6.007700   4.878095   7.959684   6.805621   5.431905
    46  O    4.978419   3.929620   7.444135   6.460094   4.990096
    47  N    7.216399   6.127994   8.819590   7.703475   6.361094
    48  H    7.414576   6.409479   9.060023   8.074251   6.691641
    49  H    8.065136   6.939804   9.398145   8.200493   6.945978
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211140   0.000000
    13  C    2.218813   1.363374   0.000000
    14  N    1.407068   2.208927   1.349022   0.000000
    15  H    5.754038   7.960852   7.695153   6.387912   0.000000
    16  H    7.263375   9.437024   9.156533   7.857735   1.772627
    17  H    5.945051   8.042470   7.898691   6.676529   1.778703
    18  H    6.678466   8.770112   8.148588   6.824804   2.535592
    19  H    6.849313   8.850381   8.342862   7.096293   3.099543
    20  H    4.715590   6.625857   5.790151   4.490178   3.604010
    21  H    5.035825   6.750345   6.408676   5.358321   4.041287
    22  H    3.352114   4.574446   4.087308   3.274760   5.504117
    23  H    4.087230   3.063349   4.289736   4.802821   8.903974
    24  H    3.605512   3.608487   4.565246   4.585579   7.485119
    25  H    4.578292   4.244172   5.473221   5.661569   8.472447
    26  H    2.779138   3.422648   4.370638   4.110393   6.492312
    27  H    3.355696   2.830902   4.066954   4.329778   8.060391
    28  H    1.077003   3.267406   3.241897   2.182192   4.707667
    29  H    3.193294   1.014925   2.117775   3.183604   8.924763
    30  H    3.266366   2.167904   1.077950   2.167006   8.535659
    31  O    5.023929   5.990446   4.723220   3.940115   6.710769
    32  H    5.666967   6.390675   5.060434   4.466023   7.583694
    33  H    5.554946   6.660623   5.444851   4.593006   6.543317
    34  Cu   3.049419   4.116762   2.951980   1.971159   6.034340
    35  C    5.695293   7.054221   6.342523   5.435522   6.119338
    36  H    6.409773   7.565257   6.914112   6.151947   7.067712
    37  H    5.018886   6.516328   5.973132   5.009609   5.447001
    38  H    6.379627   7.909926   7.157056   6.143696   5.831584
    39  C    5.210601   6.341187   5.409736   4.595606   6.554144
    40  H    4.733630   6.069144   5.071841   4.091179   5.820117
    41  H    6.184314   7.181044   6.151471   5.428364   7.351328
    42  C    4.621608   5.282769   4.412289   3.915216   7.345281
    43  H    5.447552   5.904282   5.154027   4.823086   8.160889
    44  H    3.715713   4.483473   3.800220   3.244260   6.810925
    45  C    4.707027   4.948937   3.841455   3.622896   8.085864
    46  O    4.163421   4.477609   3.196137   2.888117   7.656767
    47  N    5.823091   5.662378   4.599498   4.693464   9.419701
    48  H    6.217032   5.830933   4.707468   4.970138  10.028696
    49  H    6.469038   6.290217   5.351407   5.457313   9.927793
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769235   0.000000
    18  H    2.499945   3.100961   0.000000
    19  H    2.501897   2.557917   1.757308   0.000000
    20  H    4.740766   4.530591   2.850849   3.940859   0.000000
    21  H    4.291984   3.007806   3.836156   2.739286   4.223464
    22  H    6.363864   5.016120   5.408579   4.916669   4.254603
    23  H   10.139078   8.478138  10.108602   9.750749   8.625448
    24  H    8.578282   6.867857   8.745447   8.240915   7.647841
    25  H    9.650466   7.987382  10.045194   9.658000   8.899781
    26  H    7.914009   6.427844   8.179833   8.142841   6.854594
    27  H    9.557811   8.101277   9.596261   9.642754   7.903141
    28  H    6.242102   4.953501   5.820657   6.027484   4.109543
    29  H   10.389358   8.951226   9.771494   9.802783   7.633432
    30  H    9.966173   8.767654   8.759088   8.984856   6.282351
    31  O    7.759011   7.237399   5.668499   6.267255   3.255147
    32  H    8.650139   8.186494   6.498610   7.175871   4.050624
    33  H    7.393508   6.961614   5.186873   5.687463   3.165600
    34  Cu   7.367715   6.515861   5.780408   6.273760   3.177070
    35  C    7.670003   7.611516   6.435577   7.854514   4.191865
    36  H    8.629537   8.595122   7.484682   8.927999   5.287674
    37  H    7.094729   6.911871   6.156941   7.474342   4.041312
    38  H    7.238268   7.422822   5.928153   7.482553   3.996738
    39  C    8.067855   7.832655   6.501622   7.774222   3.856936
    40  H    7.264413   6.991687   5.569634   6.769490   2.831506
    41  H    8.762221   8.651882   7.004972   8.342059   4.429648
    42  C    8.964880   8.455922   7.560545   8.633131   4.799471
    43  H    9.810000   9.355457   8.480823   9.625312   5.780467
    44  H    8.496762   7.843109   7.340198   8.300017   4.670893
    45  C    9.617070   8.985653   8.007671   8.904597   5.157625
    46  O    9.086756   8.353676   7.398553   8.107544   4.594994
    47  N   10.944593  10.324579   9.274959  10.181243   6.426434
    48  H   11.494183  10.819254   9.736197  10.537193   6.909200
    49  H   11.496409  10.943008   9.884870  10.892290   7.051857
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563433   0.000000
    23  H    7.301026   5.619705   0.000000
    24  H    5.800718   4.560016   1.777140   0.000000
    25  H    7.381693   6.241998   1.767118   1.772810   0.000000
    26  H    6.278039   5.258019   3.103327   2.543791   2.494743
    27  H    7.663614   6.179432   2.553387   3.098691   2.499364
    28  H    4.435503   3.293155   4.728430   3.893187   4.878864
    29  H    7.610088   5.392562   2.782253   3.813056   4.171770
    30  H    7.090309   4.655378   4.993191   5.446778   6.343995
    31  O    5.620792   4.259151   8.508037   8.021068   9.393555
    32  H    6.587737   5.128858   9.062442   8.725502  10.042546
    33  H    5.238986   4.211894   8.979184   8.341893   9.810296
    34  Cu   5.073996   3.296454   6.672109   6.245319   7.495571
    35  C    8.011199   7.353311   9.581702   9.181052   9.815177
    36  H    9.070070   8.327220  10.125373   9.860793  10.350585
    37  H    7.494542   6.913880   8.837549   8.372482   8.932085
    38  H    8.010538   7.655012  10.361320   9.816253  10.534254
    39  C    7.638774   6.614245   9.106291   8.811903   9.605366
    40  H    6.626268   5.683561   8.741845   8.293537   9.252789
    41  H    8.362280   7.335130  10.037069   9.787961  10.621905
    42  C    8.020271   6.571253   8.175520   8.157820   8.808587
    43  H    9.070906   7.625025   8.771895   8.888765   9.373836
    44  H    7.501065   6.054275   7.250460   7.206640   7.783020
    45  C    8.029924   6.243107   7.988827   8.106465   8.900953
    46  O    7.051796   5.141650   7.449363   7.447896   8.453063
    47  N    9.275328   7.364308   8.720796   9.051175   9.755890
    48  H    9.507746   7.459459   8.855988   9.261319  10.036119
    49  H   10.092691   8.253941   9.316403   9.709287  10.280528
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756257   0.000000
    28  H    2.809431   3.857896   0.000000
    29  H    3.864575   2.851047   4.225114   0.000000
    30  H    5.413694   4.945210   4.250509   2.565113   0.000000
    31  O    7.769776   8.248805   5.113666   6.831167   4.638969
    32  H    8.438010   8.764311   5.858308   7.159808   4.787873
    33  H    8.234341   8.856176   5.526931   7.518450   5.413785
    34  Cu   5.814914   6.247983   3.267757   5.029190   3.190786
    35  C    7.427679   7.892060   5.389890   7.892354   6.700541
    36  H    7.971755   8.272908   6.185257   8.324008   7.214495
    37  H    6.496389   7.059582   4.614813   7.369838   6.491160
    38  H    8.119917   8.744615   5.946096   8.792422   7.523964
    39  C    7.383275   7.707644   5.121947   7.167941   5.587217
    40  H    7.078556   7.573211   4.566029   6.968717   5.304850
    41  H    8.445633   8.709266   6.142999   7.968754   6.170281
    42  C    6.732592   6.732144   4.823723   5.993715   4.509358
    43  H    7.304638   7.141987   5.677181   6.505714   5.191372
    44  H    5.661861   5.694825   3.912183   5.230405   4.126716
    45  C    7.106053   6.952091   5.146380   5.580671   3.605943
    46  O    6.801465   6.783163   4.638537   5.181921   2.925241
    47  N    8.111485   7.724867   6.370845   6.111926   4.107846
    48  H    8.578685   8.124926   6.852450   6.196791   4.011063
    49  H    8.575148   8.112138   6.980933   6.686559   4.915084
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976619   0.000000
    33  H    0.975839   1.633223   0.000000
    34  Cu   2.006222   2.627179   2.701269   0.000000
    35  C    5.268217   5.424504   5.839250   4.737526   0.000000
    36  H    6.147565   6.188870   6.777245   5.602428   1.096641
    37  H    5.512631   5.825197   6.067619   4.630209   1.098047
    38  H    5.447436   5.633889   5.863811   5.215221   1.095717
    39  C    3.986256   4.012398   4.680223   3.621758   1.541938
    40  H    3.092557   3.309419   3.705612   2.823606   2.176310
    41  H    4.124978   3.923383   4.784733   4.234481   2.173563
    42  C    4.342764   4.296060   5.214305   3.486256   2.566532
    43  H    5.354335   5.203714   6.231487   4.562767   2.792924
    44  H    4.611846   4.764445   5.452506   3.298394   2.790234
    45  C    3.674232   3.424656   4.636029   3.029775   3.916354
    46  O    2.643782   2.515372   3.615661   1.978816   4.536265
    47  N    4.591564   4.104883   5.546055   4.213396   4.839888
    48  H    4.634667   4.035540   5.562012   4.452787   5.763766
    49  H    5.473189   4.975687   6.413854   5.078325   4.841480
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773333   0.000000
    38  H    1.766274   1.775603   0.000000
    39  C    2.191741   2.197689   2.183827   0.000000
    40  H    3.094532   2.544910   2.513533   1.101356   0.000000
    41  H    2.535245   3.096178   2.505128   1.098292   1.764616
    42  C    2.828277   2.834722   3.520660   1.559335   2.189093
    43  H    2.609895   3.158355   3.795971   2.183382   3.088830
    44  H    3.150394   2.612211   3.798614   2.184220   2.536176
    45  C    4.243488   4.233807   4.727122   2.552111   2.773868
    46  O    5.103488   4.732513   5.211107   3.113302   2.843275
    47  N    4.927421   5.285091   5.650660   3.535270   3.943754
    48  H    5.906454   6.208906   6.519829   4.377149   4.632000
    49  H    4.700485   5.352251   5.684175   3.738312   4.384652
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185454   0.000000
    43  H    2.530425   1.095554   0.000000
    44  H    3.086824   1.098520   1.766447   0.000000
    45  C    2.797129   1.514594   2.156607   2.129581   0.000000
    46  O    3.431960   2.463598   3.346574   2.744232   1.298282
    47  N    3.460584   2.467736   2.562912   3.188904   1.342219
    48  H    4.229050   3.403485   3.578558   4.051597   2.053564
    49  H    3.570929   2.656440   2.313481   3.441028   2.063523
                   46         47         48         49
    46  O    0.000000
    47  N    2.269488   0.000000
    48  H    2.490778   1.016641   0.000000
    49  H    3.199468   1.014302   1.740350   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.187507    1.290970    1.666401
      2          6           0        4.708459    1.991930    0.365090
      3          6           0        3.512528    1.318408   -0.246394
      4          6           0        2.156780    1.594100   -0.161192
      5          7           0        3.591736    0.146689   -1.015019
      6          6           0        2.337491   -0.259840   -1.366440
      7          7           0        1.436940    0.602552   -0.856430
      8          6           0        0.781106   -5.617786    0.547765
      9          6           0        0.131972   -4.512845    1.425380
     10          6           0       -0.364463   -3.332468    0.636559
     11          6           0        0.083559   -2.023767    0.548176
     12          7           0       -1.462476   -3.395403   -0.237657
     13          6           0       -1.661452   -2.175864   -0.813783
     14          7           0       -0.728648   -1.315318   -0.356401
     15          1           0        4.398207    1.287215    2.427050
     16          1           0        6.050884    1.824474    2.077455
     17          1           0        5.495003    0.253931    1.481986
     18          1           0        4.446896    3.032083    0.587949
     19          1           0        5.531350    2.026803   -0.361527
     20          1           0        1.674606    2.410943    0.351448
     21          1           0        4.454088   -0.317752   -1.281449
     22          1           0        2.120455   -1.132712   -1.960558
     23          1           0        0.068637   -6.047749   -0.167923
     24          1           0        1.637928   -5.228072   -0.014038
     25          1           0        1.137138   -6.433333    1.185715
     26          1           0        0.863335   -4.151694    2.156742
     27          1           0       -0.696199   -4.944813    2.004252
     28          1           0        0.904597   -1.561394    1.069754
     29          1           0       -2.018764   -4.225179   -0.416785
     30          1           0       -2.441709   -1.949465   -1.522246
     31          8           0       -0.496006    2.226321   -2.067300
     32          1           0       -1.337217    2.635539   -2.347817
     33          1           0        0.289996    2.623883   -2.487308
     34         29           0       -0.535555    0.548615   -0.967906
     35          6           0       -1.487105    2.834726    3.070956
     36          1           0       -2.336576    2.973576    3.750472
     37          1           0       -0.913545    1.967242    3.423387
     38          1           0       -0.850057    3.721879    3.158838
     39          6           0       -1.961501    2.648330    1.615697
     40          1           0       -1.089459    2.544489    0.951059
     41          1           0       -2.504356    3.544358    1.286019
     42          6           0       -2.882956    1.399416    1.465163
     43          1           0       -3.753929    1.508457    2.120721
     44          1           0       -2.337893    0.504199    1.794160
     45          6           0       -3.324310    1.181983    0.032709
     46          8           0       -2.480027    0.911984   -0.915881
     47          7           0       -4.623754    1.302143   -0.281228
     48          1           0       -4.934851    1.180069   -1.241371
     49          1           0       -5.321472    1.528345    0.419366
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2172260      0.1888941      0.1283848
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.0396559298 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50554.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000186    0.000159   -0.001363 Ang=  -0.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140417     A.U. after   11 cycles
            NFock= 11  Conv=0.66D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12869 LenP2D=   50554.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009598    0.000027219   -0.000005991
      3        6          -0.000019109   -0.000041200   -0.000055058
      4        6           0.000015429   -0.000024146    0.000095733
      5        7           0.000012771    0.000024388    0.000046709
      6        6          -0.000050367   -0.000003595   -0.000060317
      7        7           0.000030911    0.000055282   -0.000071534
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004826    0.000011527   -0.000002517
     10        6           0.000038082   -0.000011769   -0.000026024
     11        6          -0.000045591   -0.000046727    0.000053865
     12        7          -0.000015890    0.000041659    0.000017899
     13        6          -0.000015537    0.000024802   -0.000018189
     14        7           0.000027270   -0.000065212   -0.000016618
     15        1           0.000000763    0.000000861    0.000000144
     16        1           0.000002827   -0.000007053   -0.000004469
     17        1          -0.000004557   -0.000003297    0.000002660
     18        1           0.000005478    0.000008053   -0.000000009
     19        1           0.000010322    0.000002953    0.000005543
     20        1          -0.000002509   -0.000001171   -0.000025973
     21        1           0.000001509   -0.000004043    0.000015423
     22        1           0.000000014   -0.000002031   -0.000002525
     23        1          -0.000003241    0.000005685    0.000004140
     24        1           0.000008914   -0.000000606    0.000001563
     25        1          -0.000000493   -0.000003648   -0.000004398
     26        1           0.000004241   -0.000003995   -0.000012262
     27        1          -0.000002914    0.000002613   -0.000000585
     28        1          -0.000000484    0.000019221   -0.000013625
     29        1          -0.000000431   -0.000009839   -0.000003546
     30        1           0.000002778   -0.000006739    0.000008488
     31        8          -0.000042374    0.000064283   -0.000102092
     32        1           0.000030527   -0.000000325    0.000048176
     33        1          -0.000012206   -0.000050309    0.000007721
     34       29           0.000003638    0.000032783    0.000116945
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000000762    0.000003470   -0.000017756
     37        1          -0.000005699    0.000007177   -0.000003055
     38        1           0.000010420    0.000008484    0.000004902
     39        6           0.000139438   -0.000069405   -0.000005672
     40        1          -0.000026505    0.000026125    0.000009036
     41        1          -0.000017686    0.000011457   -0.000000171
     42        6          -0.000139540   -0.000026760    0.000011635
     43        1           0.000018796    0.000002123   -0.000009376
     44        1           0.000008972   -0.000013936    0.000017459
     45        6          -0.000020591    0.000271578   -0.000049949
     46        8           0.000044861   -0.000148496   -0.000006301
     47        7           0.000033547   -0.000106851    0.000029275
     48        1           0.000000711   -0.000000717   -0.000002562
     49        1           0.000007187   -0.000002550   -0.000017163
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000271578 RMS     0.000041638

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000109877 RMS     0.000019458
 Search for a local minimum.
 Step number  23 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23
 DE=  6.42D-07 DEPred=-1.20D-06 R=-5.36D-01
 Trust test=-5.36D-01 RLast= 2.40D-02 DXMaxT set to 7.50D-01
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00108   0.00197   0.00231   0.00232   0.00233
     Eigenvalues ---    0.00283   0.00415   0.00561   0.00639   0.00683
     Eigenvalues ---    0.00989   0.01228   0.01388   0.01559   0.01667
     Eigenvalues ---    0.01836   0.01904   0.01949   0.01973   0.02075
     Eigenvalues ---    0.02221   0.02270   0.02329   0.02403   0.02463
     Eigenvalues ---    0.02708   0.03273   0.03602   0.03860   0.03988
     Eigenvalues ---    0.04071   0.04278   0.04563   0.04752   0.04956
     Eigenvalues ---    0.05111   0.05298   0.05320   0.05327   0.05350
     Eigenvalues ---    0.05358   0.05451   0.05477   0.05560   0.05571
     Eigenvalues ---    0.05758   0.07884   0.08259   0.09209   0.09444
     Eigenvalues ---    0.09618   0.11871   0.12152   0.12511   0.12681
     Eigenvalues ---    0.12971   0.13054   0.13238   0.14559   0.15565
     Eigenvalues ---    0.15903   0.15974   0.15988   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16002   0.16004
     Eigenvalues ---    0.16008   0.16015   0.16026   0.16041   0.16050
     Eigenvalues ---    0.16098   0.16136   0.16208   0.16405   0.18519
     Eigenvalues ---    0.21060   0.21885   0.22085   0.22657   0.22948
     Eigenvalues ---    0.23066   0.23461   0.23994   0.24287   0.24442
     Eigenvalues ---    0.25071   0.25534   0.27040   0.27379   0.27941
     Eigenvalues ---    0.28573   0.30440   0.31797   0.32312   0.32937
     Eigenvalues ---    0.33499   0.33631   0.33837   0.33856   0.33908
     Eigenvalues ---    0.33952   0.33956   0.33987   0.34033   0.34059
     Eigenvalues ---    0.34114   0.34167   0.34184   0.34192   0.34232
     Eigenvalues ---    0.34269   0.36177   0.36284   0.36358   0.36407
     Eigenvalues ---    0.39626   0.40203   0.42679   0.42907   0.44938
     Eigenvalues ---    0.45091   0.45145   0.45183   0.45339   0.45567
     Eigenvalues ---    0.50180   0.50916   0.51450   0.51790   0.53437
     Eigenvalues ---    0.53764   0.57745   0.691131000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-2.55837156D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.71404   -0.62407   -0.39313    0.39936   -0.09621
 Iteration  1 RMS(Cart)=  0.00389064 RMS(Int)=  0.00000735
 Iteration  2 RMS(Cart)=  0.00000939 RMS(Int)=  0.00000137
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000137
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071  -0.00001   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00001   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00001   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00002   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216  -0.00001   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00003   0.00000   0.00000   0.00000   4.72043
    R1        2.93623   0.00001   0.00011  -0.00001   0.00009   2.93632
    R2        2.07147   0.00000   0.00003  -0.00002   0.00001   2.07147
    R3        2.06924  -0.00001  -0.00004   0.00002  -0.00002   2.06922
    R4        2.07355  -0.00001   0.00000  -0.00001  -0.00002   2.07353
    R5        2.83950   0.00001   0.00009  -0.00004   0.00005   2.83955
    R6        2.07009  -0.00001  -0.00002  -0.00001  -0.00002   2.07007
    R7        2.07555   0.00000  -0.00001  -0.00001  -0.00001   2.07554
    R8        2.61938   0.00001   0.00006   0.00002   0.00008   2.61946
    R9        2.65235   0.00000  -0.00006   0.00003  -0.00003   2.65232
   R10        2.66223   0.00002   0.00009  -0.00002   0.00007   2.66230
   R11        2.03751   0.00000  -0.00001   0.00001   0.00000   2.03751
   R12        2.57855   0.00000  -0.00002  -0.00002  -0.00003   2.57852
   R13        1.91818  -0.00001  -0.00001   0.00001   0.00000   1.91818
   R14        2.54575  -0.00001  -0.00006   0.00003  -0.00002   2.54573
   R15        2.03704   0.00000   0.00000   0.00000   0.00000   2.03704
   R16        3.73482   0.00003  -0.00004   0.00018   0.00014   3.73496
   R17        2.93515  -0.00001  -0.00007  -0.00002  -0.00009   2.93506
   R18        2.07413  -0.00001   0.00003  -0.00002   0.00001   2.07414
   R19        2.07151  -0.00001   0.00001  -0.00001   0.00000   2.07151
   R20        2.06910  -0.00001   0.00000  -0.00001  -0.00001   2.06909
   R21        2.84212   0.00000   0.00002  -0.00003  -0.00001   2.84211
   R22        2.07028  -0.00001   0.00002  -0.00002   0.00000   2.07027
   R23        2.07660   0.00000   0.00003  -0.00002   0.00001   2.07661
   R24        2.61932   0.00002   0.00004  -0.00001   0.00003   2.61936
   R25        2.65494  -0.00003  -0.00006  -0.00001  -0.00007   2.65488
   R26        2.65897   0.00001  -0.00005   0.00004  -0.00002   2.65896
   R27        2.03524   0.00000   0.00001   0.00000   0.00001   2.03525
   R28        2.57640   0.00000   0.00003  -0.00002   0.00001   2.57641
   R29        1.91793   0.00000   0.00001  -0.00001   0.00000   1.91793
   R30        2.54928  -0.00002   0.00002  -0.00002   0.00000   2.54928
   R31        2.03703   0.00000   0.00000   0.00000   0.00000   2.03703
   R32        3.72495  -0.00002   0.00011  -0.00017  -0.00006   3.72489
   R33        1.84554  -0.00002   0.00004  -0.00003   0.00000   1.84555
   R34        1.84407  -0.00003  -0.00003   0.00000  -0.00003   1.84404
   R35        3.79121   0.00005   0.00018   0.00016   0.00033   3.79154
   R36        3.73942   0.00004   0.00041  -0.00001   0.00040   3.73982
   R37        2.07235  -0.00001  -0.00001  -0.00001  -0.00002   2.07233
   R38        2.07501   0.00000  -0.00001   0.00001  -0.00001   2.07500
   R39        2.07060  -0.00001   0.00003  -0.00003  -0.00001   2.07060
   R40        2.91384   0.00002  -0.00005   0.00007   0.00002   2.91386
   R41        2.08126   0.00002   0.00009   0.00001   0.00010   2.08136
   R42        2.07547   0.00000   0.00001   0.00001   0.00002   2.07549
   R43        2.94672  -0.00008  -0.00035  -0.00010  -0.00045   2.94627
   R44        2.07030   0.00000   0.00004  -0.00002   0.00002   2.07032
   R45        2.07590   0.00000   0.00004   0.00001   0.00005   2.07595
   R46        2.86217   0.00004   0.00009   0.00003   0.00013   2.86229
   R47        2.45340  -0.00010  -0.00017   0.00002  -0.00015   2.45324
   R48        2.53643   0.00011   0.00012   0.00005   0.00017   2.53660
   R49        1.92117   0.00000  -0.00001   0.00002   0.00001   1.92118
   R50        1.91675  -0.00001   0.00000  -0.00001  -0.00001   1.91674
    A1        1.93982   0.00000  -0.00003   0.00001  -0.00002   1.93980
    A2        1.91526  -0.00001   0.00004  -0.00008  -0.00004   1.91522
    A3        1.95197   0.00001  -0.00013   0.00005  -0.00008   1.95189
    A4        1.88486   0.00000   0.00002  -0.00001   0.00001   1.88486
    A5        1.89143   0.00000   0.00001   0.00001   0.00002   1.89145
    A6        1.87822   0.00000   0.00010   0.00002   0.00012   1.87834
    A7        1.96492   0.00000  -0.00010   0.00007  -0.00004   1.96488
    A8        1.90879  -0.00001   0.00007  -0.00002   0.00004   1.90883
    A9        1.91495   0.00000  -0.00017   0.00006  -0.00011   1.91484
   A10        1.89480   0.00000   0.00019  -0.00002   0.00017   1.89497
   A11        1.91911   0.00000  -0.00001  -0.00010  -0.00011   1.91901
   A12        1.85807   0.00000   0.00003   0.00002   0.00005   1.85812
   A13        2.29736   0.00004   0.00025   0.00003   0.00028   2.29764
   A14        2.15572  -0.00005  -0.00020  -0.00013  -0.00033   2.15539
   A15        1.82854   0.00001  -0.00007   0.00011   0.00004   1.82858
   A16        1.90651  -0.00001   0.00001  -0.00008  -0.00007   1.90644
   A17        2.23612   0.00001   0.00005   0.00005   0.00010   2.23621
   A18        2.14046   0.00000  -0.00005   0.00003  -0.00001   2.14045
   A19        1.91546   0.00000   0.00009  -0.00010  -0.00001   1.91545
   A20        2.18176   0.00000  -0.00009   0.00006  -0.00003   2.18173
   A21        2.18583   0.00000   0.00000   0.00004   0.00004   2.18587
   A22        1.90312   0.00001  -0.00001   0.00004   0.00004   1.90316
   A23        2.17519   0.00000  -0.00001  -0.00003  -0.00004   2.17515
   A24        2.20487  -0.00001   0.00002  -0.00002   0.00000   2.20487
   A25        1.87111   0.00000  -0.00002   0.00003   0.00001   1.87112
   A26        2.16157  -0.00004  -0.00048  -0.00002  -0.00050   2.16107
   A27        2.25022   0.00004   0.00047  -0.00001   0.00045   2.25067
   A28        1.95608   0.00000   0.00005   0.00001   0.00007   1.95614
   A29        1.94264   0.00001   0.00007   0.00003   0.00010   1.94275
   A30        1.91406   0.00000   0.00000  -0.00003  -0.00004   1.91402
   A31        1.88858  -0.00001  -0.00006   0.00002  -0.00004   1.88854
   A32        1.87466   0.00000  -0.00006  -0.00003  -0.00009   1.87457
   A33        1.88520   0.00000  -0.00001   0.00000  -0.00001   1.88519
   A34        1.98223   0.00002   0.00016   0.00001   0.00017   1.98240
   A35        1.90998   0.00000  -0.00001   0.00006   0.00005   1.91002
   A36        1.91025  -0.00001  -0.00003  -0.00003  -0.00006   1.91019
   A37        1.88785  -0.00001  -0.00016   0.00004  -0.00013   1.88772
   A38        1.91351   0.00000   0.00005  -0.00008  -0.00003   1.91347
   A39        1.85567   0.00000  -0.00001   0.00000  -0.00001   1.85566
   A40        2.30200   0.00000  -0.00024   0.00009  -0.00015   2.30185
   A41        2.15217   0.00000   0.00025  -0.00011   0.00014   2.15231
   A42        1.82889   0.00000  -0.00001   0.00003   0.00002   1.82891
   A43        1.90689  -0.00002   0.00004  -0.00007  -0.00003   1.90685
   A44        2.24065   0.00001  -0.00007   0.00006  -0.00001   2.24065
   A45        2.13557   0.00001   0.00002   0.00002   0.00004   2.13562
   A46        1.91446   0.00001  -0.00002   0.00003   0.00001   1.91447
   A47        2.18317   0.00001   0.00004   0.00000   0.00005   2.18322
   A48        2.18554  -0.00001  -0.00003  -0.00003  -0.00006   2.18548
   A49        1.90331   0.00000   0.00003  -0.00005  -0.00002   1.90329
   A50        2.17881  -0.00001  -0.00007   0.00003  -0.00004   2.17877
   A51        2.20106   0.00000   0.00004   0.00002   0.00005   2.20112
   A52        1.87122   0.00000  -0.00005   0.00007   0.00002   1.87124
   A53        2.23826  -0.00001  -0.00004   0.00001  -0.00004   2.23823
   A54        2.17215   0.00001   0.00008  -0.00008   0.00000   2.17215
   A55        1.98171   0.00001   0.00014   0.00008   0.00022   1.98193
   A56        2.08383  -0.00009  -0.00148  -0.00014  -0.00162   2.08221
   A57        2.20487   0.00008   0.00118   0.00027   0.00145   2.20632
   A58        1.67707   0.00001  -0.00004   0.00012   0.00009   1.67716
   A59        1.55921  -0.00001   0.00041  -0.00022   0.00019   1.55939
   A60        2.91403   0.00001   0.00019   0.00032   0.00052   2.91455
   A61        2.86758  -0.00001  -0.00091   0.00005  -0.00086   2.86672
   A62        1.64008  -0.00002   0.00007   0.00002   0.00009   1.64016
   A63        1.45073   0.00001  -0.00038  -0.00010  -0.00047   1.45025
   A64        1.88154   0.00001   0.00006   0.00003   0.00009   1.88163
   A65        1.87355   0.00001  -0.00003   0.00003   0.00000   1.87355
   A66        1.94098  -0.00002   0.00003  -0.00008  -0.00005   1.94093
   A67        1.88621  -0.00001  -0.00016   0.00003  -0.00013   1.88608
   A68        1.94779   0.00000   0.00002   0.00001   0.00004   1.94782
   A69        1.93098   0.00001   0.00007  -0.00002   0.00005   1.93103
   A70        1.91489  -0.00003  -0.00022  -0.00014  -0.00035   1.91454
   A71        1.91426  -0.00001  -0.00004   0.00003  -0.00001   1.91424
   A72        1.94952   0.00000  -0.00004   0.00002  -0.00003   1.94949
   A73        1.86203   0.00000  -0.00003  -0.00001  -0.00003   1.86200
   A74        1.91147   0.00001   0.00015  -0.00002   0.00013   1.91160
   A75        1.90961   0.00001   0.00017   0.00013   0.00030   1.90991
   A76        1.90955   0.00002  -0.00005   0.00013   0.00008   1.90963
   A77        1.90772  -0.00001   0.00008  -0.00006   0.00002   1.90774
   A78        1.95895   0.00003   0.00055  -0.00002   0.00053   1.95947
   A79        1.87168  -0.00001  -0.00015  -0.00008  -0.00023   1.87145
   A80        1.92682  -0.00003  -0.00036  -0.00003  -0.00039   1.92644
   A81        1.88688   0.00000  -0.00010   0.00006  -0.00005   1.88683
   A82        2.13103   0.00009   0.00049   0.00004   0.00053   2.13156
   A83        2.08343  -0.00008  -0.00042  -0.00006  -0.00048   2.08295
   A84        2.06838  -0.00001  -0.00006   0.00001  -0.00005   2.06833
   A85        2.10180  -0.00001   0.00012  -0.00009   0.00003   2.10183
   A86        2.12277   0.00002  -0.00004   0.00009   0.00005   2.12282
   A87        2.05852  -0.00001  -0.00008   0.00001  -0.00007   2.05844
   A88        2.74244  -0.00001   0.00031  -0.00014   0.00016   2.74261
   A89        2.38651  -0.00007   0.00018   0.00012   0.00030   2.38681
    D1       -1.04697   0.00000  -0.00025   0.00011  -0.00013  -1.04711
    D2        1.06092   0.00000  -0.00002   0.00011   0.00009   1.06101
    D3        3.09290   0.00000  -0.00004   0.00015   0.00011   3.09301
    D4       -3.13060   0.00000  -0.00027   0.00017  -0.00011  -3.13070
    D5       -1.02270   0.00000  -0.00005   0.00017   0.00012  -1.02258
    D6        1.00928   0.00000  -0.00007   0.00021   0.00014   1.00942
    D7        1.06955   0.00000  -0.00034   0.00017  -0.00017   1.06938
    D8       -3.10573   0.00000  -0.00012   0.00017   0.00005  -3.10569
    D9       -1.07375   0.00000  -0.00013   0.00020   0.00007  -1.07369
   D10        1.69385  -0.00002  -0.00157  -0.00155  -0.00313   1.69072
   D11       -1.37815   0.00000  -0.00112  -0.00170  -0.00282  -1.38097
   D12       -0.42205  -0.00001  -0.00172  -0.00155  -0.00327  -0.42533
   D13        2.78914   0.00000  -0.00127  -0.00170  -0.00297   2.78616
   D14       -2.44837  -0.00001  -0.00187  -0.00150  -0.00337  -2.45174
   D15        0.76282   0.00000  -0.00142  -0.00165  -0.00307   0.75975
   D16       -3.07441   0.00000   0.00003  -0.00007  -0.00004  -3.07445
   D17        0.05278   0.00001   0.00097   0.00004   0.00101   0.05379
   D18        0.00719  -0.00001  -0.00036   0.00005  -0.00031   0.00688
   D19        3.13438   0.00000   0.00057   0.00017   0.00074   3.13512
   D20        3.08331   0.00001  -0.00015   0.00027   0.00012   3.08343
   D21       -0.07502   0.00000  -0.00033   0.00020  -0.00013  -0.07516
   D22       -0.00450   0.00002   0.00018   0.00016   0.00034  -0.00416
   D23        3.12035   0.00001   0.00000   0.00008   0.00009   3.12043
   D24       -0.00741  -0.00001   0.00042  -0.00024   0.00018  -0.00724
   D25        3.11066  -0.00002  -0.00096  -0.00035  -0.00131   3.10935
   D26       -3.13555  -0.00001  -0.00046  -0.00035  -0.00081  -3.13635
   D27       -0.01748  -0.00002  -0.00184  -0.00046  -0.00229  -0.01977
   D28        0.00001  -0.00003   0.00007  -0.00032  -0.00024  -0.00023
   D29        3.13851   0.00000  -0.00040   0.00009  -0.00032   3.13820
   D30       -3.12479  -0.00002   0.00026  -0.00024   0.00001  -3.12478
   D31        0.01371   0.00001  -0.00022   0.00016  -0.00006   0.01365
   D32        0.00447   0.00002  -0.00030   0.00034   0.00004   0.00451
   D33       -3.11201   0.00004   0.00119   0.00046   0.00165  -3.11037
   D34       -3.13397   0.00000   0.00019  -0.00007   0.00012  -3.13385
   D35        0.03273   0.00001   0.00168   0.00004   0.00172   0.03446
   D36       -2.22634   0.00002   0.00100   0.00123   0.00224  -2.22410
   D37        1.17293   0.00003   0.00184   0.00122   0.00306   1.17599
   D38        0.22210   0.00001   0.00234   0.00391   0.00625   0.22836
   D39        0.88637   0.00001  -0.00070   0.00110   0.00040   0.88677
   D40       -1.99755   0.00001   0.00013   0.00109   0.00122  -1.99633
   D41       -2.94837   0.00000   0.00063   0.00378   0.00442  -2.94396
   D42       -1.08162   0.00000  -0.00017   0.00004  -0.00013  -1.08176
   D43        3.09017   0.00000  -0.00006  -0.00005  -0.00012   3.09005
   D44        1.06306   0.00000  -0.00002  -0.00008  -0.00010   1.06296
   D45        1.03611   0.00000  -0.00016   0.00009  -0.00007   1.03604
   D46       -1.07528   0.00000  -0.00005   0.00000  -0.00005  -1.07533
   D47       -3.10239   0.00000  -0.00001  -0.00002  -0.00004  -3.10242
   D48        3.12116   0.00000  -0.00013   0.00009  -0.00004   3.12112
   D49        1.00977   0.00000  -0.00002   0.00000  -0.00002   1.00975
   D50       -1.01733   0.00000   0.00002  -0.00002  -0.00001  -1.01734
   D51       -1.92011  -0.00001  -0.00185  -0.00102  -0.00287  -1.92298
   D52        1.20154  -0.00001  -0.00169  -0.00080  -0.00250   1.19905
   D53        0.20366   0.00000  -0.00187  -0.00091  -0.00279   0.20087
   D54       -2.95787   0.00000  -0.00172  -0.00070  -0.00242  -2.96029
   D55        2.22018  -0.00001  -0.00195  -0.00093  -0.00288   2.21730
   D56       -0.94135   0.00000  -0.00180  -0.00071  -0.00251  -0.94386
   D57        3.12661  -0.00001   0.00032  -0.00008   0.00024   3.12685
   D58       -0.02783   0.00001  -0.00013   0.00056   0.00042  -0.02741
   D59        0.00225  -0.00001   0.00019  -0.00027  -0.00008   0.00217
   D60        3.13099   0.00001  -0.00027   0.00037   0.00010   3.13110
   D61       -3.13168   0.00000  -0.00020  -0.00008  -0.00028  -3.13196
   D62        0.00362   0.00000  -0.00035   0.00006  -0.00029   0.00333
   D63       -0.00543   0.00000  -0.00008   0.00009   0.00000  -0.00543
   D64        3.12986   0.00000  -0.00024   0.00023  -0.00001   3.12985
   D65        0.00168   0.00001  -0.00023   0.00036   0.00013   0.00182
   D66       -3.08143   0.00001  -0.00008   0.00035   0.00027  -3.08116
   D67       -3.12798  -0.00001   0.00020  -0.00023  -0.00004  -3.12802
   D68        0.07209  -0.00001   0.00035  -0.00025   0.00010   0.07219
   D69        0.00672   0.00000  -0.00006   0.00014   0.00008   0.00680
   D70       -3.13756   0.00000  -0.00035   0.00019  -0.00016  -3.13772
   D71       -3.12857   0.00000   0.00010   0.00000   0.00009  -3.12848
   D72        0.01034   0.00000  -0.00019   0.00004  -0.00015   0.01019
   D73       -0.00511  -0.00001   0.00017  -0.00030  -0.00013  -0.00524
   D74        3.08078  -0.00001   0.00002  -0.00029  -0.00026   3.08052
   D75        3.13920  -0.00001   0.00047  -0.00035   0.00012   3.13932
   D76       -0.05809  -0.00001   0.00032  -0.00033  -0.00001  -0.05810
   D77        0.55369   0.00001  -0.00005  -0.00033  -0.00039   0.55329
   D78        2.46764   0.00001   0.00016  -0.00068  -0.00052   2.46712
   D79       -2.44290   0.00001  -0.00042  -0.00100  -0.00142  -2.44432
   D80       -2.52015   0.00001   0.00012  -0.00036  -0.00024  -2.52039
   D81       -0.60620   0.00001   0.00034  -0.00070  -0.00036  -0.60657
   D82        0.76645   0.00001  -0.00025  -0.00103  -0.00127   0.76518
   D83       -3.09156   0.00000  -0.00145   0.00031  -0.00114  -3.09270
   D84        1.26240   0.00000  -0.00166   0.00060  -0.00105   1.26134
   D85       -0.13599   0.00001  -0.00122   0.00092  -0.00030  -0.13629
   D86        0.23269  -0.00001  -0.00025  -0.00121  -0.00145   0.23123
   D87       -1.69654  -0.00001  -0.00045  -0.00091  -0.00136  -1.69790
   D88       -3.09493  -0.00001  -0.00002  -0.00059  -0.00061  -3.09554
   D89       -0.37997   0.00001  -0.00098  -0.00036  -0.00133  -0.38130
   D90        2.78662   0.00000  -0.00143  -0.00003  -0.00146   2.78516
   D91        1.44059   0.00001  -0.00043  -0.00001  -0.00045   1.44014
   D92       -1.67601   0.00000  -0.00088   0.00031  -0.00058  -1.67659
   D93       -1.97346   0.00001  -0.00136   0.00002  -0.00134  -1.97479
   D94        1.19313  -0.00001  -0.00181   0.00035  -0.00147   1.19166
   D95        3.10920  -0.00001  -0.00040  -0.00042  -0.00083   3.10838
   D96        1.06930   0.00001  -0.00022  -0.00035  -0.00057   1.06873
   D97       -1.05095  -0.00001  -0.00038  -0.00054  -0.00092  -1.05187
   D98       -1.07218  -0.00001  -0.00029  -0.00043  -0.00072  -1.07290
   D99       -3.11208   0.00001  -0.00011  -0.00036  -0.00047  -3.11255
   D100       1.05085   0.00000  -0.00027  -0.00055  -0.00082   1.05004
   D101       1.02873  -0.00001  -0.00043  -0.00040  -0.00083   1.02790
   D102      -1.01117   0.00001  -0.00025  -0.00032  -0.00058  -1.01175
   D103      -3.13142  -0.00001  -0.00041  -0.00051  -0.00093  -3.13235
   D104       1.02481   0.00001  -0.00188  -0.00030  -0.00217   1.02264
   D105      -1.01988   0.00001  -0.00172  -0.00024  -0.00196  -1.02184
   D106      -3.11319   0.00000  -0.00199  -0.00025  -0.00225  -3.11544
   D107      -3.13337  -0.00001  -0.00207  -0.00048  -0.00255  -3.13591
   D108       1.10513  -0.00001  -0.00192  -0.00042  -0.00233   1.10279
   D109      -0.98818  -0.00002  -0.00219  -0.00043  -0.00262  -0.99081
   D110      -1.09813   0.00000  -0.00192  -0.00043  -0.00234  -1.10047
   D111       3.14037   0.00001  -0.00176  -0.00037  -0.00213   3.13824
   D112       1.04706   0.00000  -0.00203  -0.00038  -0.00242   1.04464
   D113       1.11052  -0.00002  -0.00238  -0.00188  -0.00427   1.10625
   D114      -2.00227  -0.00002  -0.00247  -0.00180  -0.00427  -2.00654
   D115      -3.03725   0.00000  -0.00232  -0.00175  -0.00407  -3.04132
   D116       0.13314   0.00000  -0.00241  -0.00166  -0.00407   0.12907
   D117      -0.99487  -0.00002  -0.00276  -0.00183  -0.00459  -0.99946
   D118       2.17552  -0.00002  -0.00284  -0.00175  -0.00459   2.17093
   D119       3.11770   0.00000   0.00045   0.00004   0.00050   3.11820
   D120      -0.00857   0.00000   0.00041  -0.00001   0.00041  -0.00817
   D121       0.00387   0.00000   0.00036   0.00012   0.00048   0.00436
   D122      -3.12240   0.00000   0.00032   0.00008   0.00039  -3.12200
         Item               Value     Threshold  Converged?
 Maximum Force            0.000110     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.018780     0.001800     NO 
 RMS     Displacement     0.003891     0.001200     NO 
 Predicted change in Energy=-5.846379D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.150889    2.795326    0.363362
      3          6           0       -2.903826    2.080411   -0.074373
      4          6           0       -2.582161    0.732833   -0.119058
      5          7           0       -1.732573    2.741365   -0.475934
      6          6           0       -0.755482    1.826971   -0.742435
      7          7           0       -1.242361    0.588952   -0.530186
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.213077    1.124787    3.066665
     10          6           0        2.591223    0.321186    1.957846
     11          6           0        1.281931    0.211764    1.516183
     12          7           0        3.329633   -0.511705    1.100645
     13          6           0        2.494138   -1.095116    0.194897
     14          7           0        1.234071   -0.669255    0.420130
     15          1           0       -3.905547    2.478918    2.527711
     16          1           0       -4.996046    3.809666    2.100943
     17          1           0       -3.246286    4.029787    1.958503
     18          1           0       -4.998381    2.107575    0.269938
     19          1           0       -4.357029    3.636797   -0.311735
     20          1           0       -3.209889   -0.109754    0.122876
     21          1           0       -1.634388    3.747380   -0.568854
     22          1           0        0.240671    2.073549   -1.072382
     23          1           0        4.966150    1.923771    1.977190
     24          1           0        3.544312    2.989260    1.941699
     25          1           0        4.513210    2.839850    3.418769
     26          1           0        2.406986    1.530310    3.687940
     27          1           0        3.801285    0.462833    3.717357
     28          1           0        0.400611    0.687405    1.912405
     29          1           0        4.333744   -0.652324    1.146026
     30          1           0        2.804282   -1.782854   -0.575043
     31          8           0       -1.529559   -1.625156   -2.220398
     32          1           0       -1.454033   -2.506433   -2.634446
     33          1           0       -2.111615   -1.013197   -2.709217
     34         29           0       -0.321580   -1.152627   -0.689666
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.802049   -4.481977    3.074004
     37          1           0       -2.452062   -2.743793    3.107255
     38          1           0       -3.943834   -3.343071    2.353644
     39          6           0       -2.159813   -3.677229    1.139194
     40          1           0       -2.280341   -2.743176    0.568121
     41          1           0       -2.628907   -4.472901    0.544948
     42          6           0       -0.642226   -3.987923    1.315782
     43          1           0       -0.524519   -4.920259    1.878949
     44          1           0       -0.174431   -3.189206    1.907412
     45          6           0        0.083420   -4.077835   -0.010699
     46          8           0        0.185251   -3.061721   -0.812240
     47          7           0        0.613390   -5.250532   -0.392415
     48          1           0        1.086200   -5.334497   -1.288499
     49          1           0        0.546499   -6.078884    0.189099
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553834   0.000000
     3  C    2.542690   1.502625   0.000000
     4  C    3.551004   2.635813   1.386157   0.000000
     5  N    3.324679   2.560386   1.403547   2.209832   0.000000
     6  C    4.441974   3.699904   2.264050   2.218669   1.364495
     7  N    4.571822   3.758463   2.278745   1.408826   2.208197
     8  C    8.270346   8.565800   7.498065   7.377078   6.603138
     9  C    7.695987   8.020382   6.942322   6.624745   6.294664
    10  C    7.294013   7.356617   6.117217   5.589891   5.520486
    11  C    6.183870   6.125301   4.852038   4.228089   4.410743
    12  N    8.351867   8.212079   6.852426   6.163267   6.220450
    13  C    8.064396   7.701967   6.268531   5.404514   5.747494
    14  N    6.770995   6.403462   4.992733   4.101244   4.608280
    15  H    1.096177   2.201071   2.816576   3.435921   3.716528
    16  H    1.094983   2.182284   3.478463   4.496904   4.293229
    17  H    1.097267   2.210582   2.837240   3.953128   3.142903
    18  H    2.177919   1.095433   2.122840   2.807018   3.409328
    19  H    2.184487   1.098328   2.142540   3.408854   2.777864
    20  H    3.912984   3.063136   2.220227   1.078206   3.266484
    21  H    3.439450   2.847492   2.152851   3.191877   1.015056
    22  H    5.333529   4.676337   3.299080   3.267220   2.166893
    23  H    9.134897   9.299702   8.134493   7.923988   7.180472
    24  H    7.613894   7.857791   6.816821   6.846303   5.809641
    25  H    8.734190   9.187171   8.233542   8.203660   7.361265
    26  H    6.961949   7.460483   6.531642   6.326199   5.995036
    27  H    8.573034   8.940183   7.870978   7.452474   7.307461
    28  H    5.175786   5.249668   4.099641   3.609132   3.804391
    29  H    9.307852   9.191726   7.831962   7.165810   7.137793
    30  H    8.878815   8.379423   6.910715   5.962413   6.407920
    31  O    6.865356   5.752204   4.497250   3.329221   4.706472
    32  H    7.779206   6.660971   5.449313   4.253552   5.681211
    33  H    6.561801   5.301342   4.140098   3.158949   4.384970
    34  Cu   6.342126   5.599893   4.183194   2.998463   4.147260
    35  C    6.993311   6.816482   6.191986   5.029446   7.054168
    36  H    7.988789   7.882010   7.279257   6.118680   8.119268
    37  H    6.391448   6.410679   5.796533   4.744782   6.591197
    38  H    6.672622   6.456316   6.032499   4.957964   7.065165
    39  C    7.272008   6.816176   5.930996   4.605456   6.632460
    40  H    6.432283   5.849434   4.905968   3.556115   5.609839
    41  H    8.014819   7.428089   6.588250   5.248119   7.341066
    42  C    8.073648   7.696121   6.623598   5.301665   7.048576
    43  H    8.956376   8.658972   7.647610   6.339036   8.105884
    44  H    7.571673   7.349212   6.256671   5.028532   6.578740
    45  C    8.666654   8.081437   6.844829   5.500872   7.072183
    46  O    8.098041   7.381676   6.043870   4.747390   6.121026
    47  N   10.001605   9.381117   8.137240   6.788735   8.329522
    48  H   10.531035   9.810696   8.507365   7.185886   8.592165
    49  H   10.584517  10.042281   8.862745   7.502197   9.134179
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347142   0.000000
     8  C    5.901749   6.412563   0.000000
     9  C    5.545428   5.751120   1.553169   0.000000
    10  C    4.556242   4.578031   2.558005   1.503981   0.000000
    11  C    3.444024   3.271383   3.662217   2.639494   1.386104
    12  N    5.055147   4.977367   3.253206   2.560650   1.404901
    13  C    4.469587   4.162121   4.434440   3.700257   2.263476
    14  N    3.397208   2.935797   4.649089   3.760213   2.277587
    15  H    4.587135   4.473842   8.019947   7.266289   6.869395
    16  H    5.477067   5.602319   9.246035   8.690851   8.352043
    17  H    4.283873   4.695597   7.586021   7.168711   6.915941
    18  H    4.371022   4.129661   9.396285   8.730154   7.977613
    19  H    4.053655   4.363283   9.044972   8.662003   8.026362
    20  H    3.244038   2.187658   8.081412   7.172481   6.099649
    21  H    2.119098   3.182899   6.705455   6.602493   5.998233
    22  H    1.077955   2.167346   5.315028   5.183344   4.216414
    23  H    6.335835   6.827466   1.097590   2.213278   2.865123
    24  H    5.200358   5.897791   1.096197   2.202618   2.833242
    25  H    6.789747   7.333989   1.094917   2.180771   3.488840
    26  H    5.451371   5.656543   2.178295   1.095542   2.118762
    27  H    6.520333   6.595142   2.180901   1.098896   2.140139
    28  H    3.111807   2.945386   4.093474   3.071414   2.221478
    29  H    5.967697   5.953436   3.270560   2.846555   2.154797
    30  H    5.072551   4.690714   5.302957   4.677983   3.299682
    31  O    3.834156   2.800281   8.367422   7.616286   6.182783
    32  H    4.779757   3.748884   8.998437   8.214034   6.741563
    33  H    3.711318   2.840891   8.798967   8.141507   6.758604
    34  Cu   3.011488   1.976454   6.485980   5.638301   4.203078
    35  C    6.628527   5.384378   9.108031   7.700355   6.723418
    36  H    7.652220   6.413824   9.689369   8.222992   7.307774
    37  H    6.212117   5.079522   8.288049   6.860128   6.012484
    38  H    6.817671   5.574517   9.830457   8.467085   7.502693
    39  C    5.984053   4.672135   8.771253   7.459387   6.263374
    40  H    4.992895   3.658792   8.375226   7.168090   5.920624
    41  H    6.697422   5.357311   9.757492   8.474783   7.226985
    42  C    6.169447   4.971473   7.970742   6.638431   5.425482
    43  H    7.242245   6.055628   8.597062   7.205753   6.098099
    44  H    5.702749   4.621346   6.985122   5.606212   4.469255
    45  C    6.008821   4.879187   7.960185   6.806776   5.432829
    46  O    4.978872   3.930018   7.444506   6.460688   4.990605
    47  N    7.217158   6.128814   8.819813   7.705083   6.362357
    48  H    7.414621   6.409718   9.059625   8.075483   6.692578
    49  H    8.066316   6.940996   9.398724   8.202677   6.947680
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211144   0.000000
    13  C    2.218823   1.363378   0.000000
    14  N    1.407060   2.208914   1.349020   0.000000
    15  H    5.750923   7.957900   7.692315   6.385027   0.000000
    16  H    7.259465   9.433544   9.153838   7.854949   1.772627
    17  H    5.939503   8.037647   7.894770   6.672420   1.778713
    18  H    6.677540   8.769636   8.148662   6.824720   2.535689
    19  H    6.846167   8.848144   8.341832   7.094936   3.099512
    20  H    4.713929   6.624420   5.788959   4.488895   3.601166
    21  H    5.035164   6.750447   6.409197   5.358434   4.044240
    22  H    3.354271   4.576818   4.089565   3.276799   5.506008
    23  H    4.088638   3.062362   4.289650   4.803815   8.906081
    24  H    3.607481   3.606968   4.564681   4.586625   7.490279
    25  H    4.579065   4.243521   5.473021   5.662015   8.473473
    26  H    2.778641   3.422747   4.370562   4.110037   6.487994
    27  H    3.354899   2.831847   4.067378   4.329424   8.054509
    28  H    1.077010   3.267413   3.241923   2.182216   4.704373
    29  H    3.193309   1.014925   2.117749   3.183580   8.921863
    30  H    3.266386   2.167889   1.077952   2.167034   8.532971
    31  O    5.024021   5.990062   4.722788   3.940023   6.710684
    32  H    5.665847   6.388529   5.058167   4.464478   7.583635
    33  H    5.556139   6.661360   5.445507   4.593987   6.545111
    34  Cu   3.049357   4.116716   2.951952   1.971128   6.031953
    35  C    5.695057   7.051897   6.340274   5.434672   6.117837
    36  H    6.413806   7.566685   6.914454   6.153873   7.068961
    37  H    5.020910   6.514345   5.972006   5.011180   5.452082
    38  H    6.375486   7.905059   7.152689   6.139907   5.824717
    39  C    5.206918   6.336880   5.405392   4.591667   6.547802
    40  H    4.724434   6.060929   5.064686   4.083398   5.809609
    41  H    6.179324   7.176634   6.146345   5.422720   7.340909
    42  C    4.623842   5.282616   4.411518   3.916151   7.344255
    43  H    5.452753   5.907249   5.155583   4.826160   8.160886
    44  H    3.720302   4.483118   3.799892   3.247466   6.814222
    45  C    4.708339   4.948764   3.840630   3.623262   8.083712
    46  O    4.164128   4.477594   3.195750   2.888365   7.654318
    47  N    5.824635   5.662480   4.598872   4.693993   9.417660
    48  H    6.218164   5.830980   4.706921   4.970489  10.026488
    49  H    6.471033   6.290487   5.350819   5.458041   9.926016
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769294   0.000000
    18  H    2.499939   3.100965   0.000000
    19  H    2.501847   2.557767   1.757326   0.000000
    20  H    4.739722   4.528427   2.852522   3.942266   0.000000
    21  H    4.293302   3.010897   3.835229   2.736990   4.223527
    22  H    6.364535   5.017171   5.408387   4.915403   4.254623
    23  H   10.139885   8.478194  10.111399   9.751683   8.626779
    24  H    8.581151   6.869877   8.749272   8.241873   7.650572
    25  H    9.648998   7.984868  10.045981   9.655721   8.899963
    26  H    7.906890   6.418554   8.176518   8.135515   6.851918
    27  H    9.550242   8.092280   9.592914   9.636686   7.899665
    28  H    6.237625   4.947070   5.819252   6.023359   4.107747
    29  H   10.385865   8.946459   9.771035   9.800569   7.632012
    30  H    9.964050   8.764418   8.759622   8.984783   6.281449
    31  O    7.760658   7.238007   5.671665   6.271023   3.257435
    32  H    8.652334   8.187156   6.502840   7.180645   4.053385
    33  H    7.397133   6.964680   5.191146   5.693176   3.169095
    34  Cu   7.366307   6.513380   5.781196   6.274254   3.176498
    35  C    7.670529   7.609797   6.441292   7.858736   4.195197
    36  H    8.632023   8.596035   7.490585   8.932843   5.290730
    37  H    7.101573   6.916055   6.170080   7.485341   4.052035
    38  H    7.234131   7.416316   5.929877   7.482883   3.996166
    39  C    8.063669   7.826224   6.502079   7.773540   3.855183
    40  H    7.257020   6.981350   5.568343   6.766893   2.827934
    41  H    8.753592   8.641469   6.999478   8.335917   4.421847
    42  C    8.965189   8.454460   7.564719   8.636257   4.801678
    43  H    9.810984   9.355088   8.484975   9.628626   5.782383
    44  H    8.501154   7.845557   7.348993   8.307410   4.677776
    45  C    9.616271   8.983219   8.010166   8.906389   5.158429
    46  O    9.085616   8.351164   7.400187   8.108820   4.595163
    47  N   10.943938  10.322220   9.277522  10.183132   6.427330
    48  H   11.493378  10.816805   9.738341  10.538830   6.909869
    49  H   11.496015  10.940806   9.887888  10.894488   7.053038
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563416   0.000000
    23  H    7.305820   5.626054   0.000000
    24  H    5.804874   4.564785   1.777119   0.000000
    25  H    7.383611   6.245979   1.767061   1.772801   0.000000
    26  H    6.274425   5.258203   3.103352   2.543895   2.494700
    27  H    7.662010   6.181746   2.553318   3.098682   2.499241
    28  H    4.434108   3.294834   4.730428   3.896441   4.880126
    29  H    7.610309   5.394901   2.779755   3.810175   4.170473
    30  H    7.091214   4.657390   4.992658   5.445613   6.343529
    31  O    5.621630   4.258177   8.509340   8.022472   9.394229
    32  H    6.588580   5.127212   9.061603   8.725091  10.041522
    33  H    5.241373   4.211944   8.982369   8.345070   9.812568
    34  Cu   5.074261   3.297091   6.673562   6.246954   7.496286
    35  C    8.014455   7.356553   9.580400   9.183775   9.814871
    36  H    9.075030   8.332202  10.128254   9.868019  10.355725
    37  H    7.504512   6.922930   8.837028   8.377525   8.932476
    38  H    8.009309   7.654248  10.357083   9.815317  10.530176
    39  C    7.636643   6.612476   9.102351   8.810399   9.601980
    40  H    6.620973   5.678697   8.733700   8.286986   9.243848
    41  H    8.354797   7.328454  10.032628   9.784856  10.618145
    42  C    8.023163   6.574517   8.175541   8.160880   8.810196
    43  H    9.074773   7.629496   8.774841   8.894932   9.379182
    44  H    7.508634   6.062019   7.250723   7.211357   7.785095
    45  C    8.030964   6.244311   7.988243   8.107618   8.901610
    46  O    7.052246   5.142153   7.449366   7.448614   8.453473
    47  N    9.276101   7.365014   8.719643   9.051661   9.756434
    48  H    9.507890   7.459274   8.854445   9.260747  10.036071
    49  H   10.093870   8.255121   9.315206   9.710290  10.281506
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756258   0.000000
    28  H    2.808658   3.856536   0.000000
    29  H    3.864921   2.852864   4.225132   0.000000
    30  H    5.413679   4.945889   4.250554   2.565039   0.000000
    31  O    7.769287   8.248304   5.114054   6.830631   4.638344
    32  H    8.436548   8.762438   5.857829   7.157377   4.785181
    33  H    8.234732   8.856743   5.528355   7.519027   5.414159
    34  Cu   5.814350   6.247365   3.267728   5.029125   3.190821
    35  C    7.428025   7.887787   5.391068   7.889464   6.697793
    36  H    7.978632   8.274603   6.191030   8.324835   7.213304
    37  H    6.497346   7.054007   4.619365   7.366670   6.489366
    38  H    8.115609   8.736789   5.942527   8.787306   7.519877
    39  C    7.380395   7.702059   5.118950   7.163545   5.582966
    40  H    7.068734   7.561902   4.556697   6.960730   5.299287
    41  H    8.442581   8.704770   6.138132   7.964710   6.165248
    42  C    6.736151   6.732130   4.827231   5.992938   4.507323
    43  H    7.312730   7.146327   5.683562   6.508084   5.190983
    44  H    5.666377   5.693822   3.919031   5.228682   4.124699
    45  C    7.108459   6.952596   5.148441   5.580089   3.603958
    46  O    6.802535   6.783467   4.639613   5.181698   2.924225
    47  N    8.114561   7.726282   6.373112   6.111575   4.105868
    48  H    8.581084   8.126458   6.854132   6.196467   4.009364
    49  H    8.579227   8.113956   6.983819   6.686290   4.912980
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976622   0.000000
    33  H    0.975821   1.633328   0.000000
    34  Cu   2.006399   2.626293   2.702268   0.000000
    35  C    5.271936   5.427890   5.843536   4.738400   0.000000
    36  H    6.149093   6.189210   6.778995   5.603794   1.096632
    37  H    5.521435   5.832627   6.078011   4.635448   1.098044
    38  H    5.449937   5.637386   5.866677   5.213493   1.095713
    39  C    3.986864   4.013633   4.680775   3.619040   1.541947
    40  H    3.096689   3.315912   3.709749   2.819330   2.176100
    41  H    4.118902   3.918657   4.777733   4.227558   2.173571
    42  C    4.344490   4.296294   5.216197   3.487626   2.566319
    43  H    5.354666   5.202046   6.231795   4.564429   2.791784
    44  H    4.617514   4.767813   5.459025   3.303653   2.790916
    45  C    3.674248   3.423027   4.635966   3.030159   3.916566
    46  O    2.643331   2.513172   3.615323   1.979025   4.536598
    47  N    4.590980   4.102562   5.545108   4.213709   4.840329
    48  H    4.633556   4.032654   5.560404   4.452918   5.764467
    49  H    5.472785   4.973624   6.413032   5.078759   4.841801
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773381   0.000000
    38  H    1.766267   1.775513   0.000000
    39  C    2.191706   2.197720   2.183868   0.000000
    40  H    3.094359   2.544935   2.513001   1.101411   0.000000
    41  H    2.534992   3.096208   2.505380   1.098304   1.764648
    42  C    2.828475   2.834210   3.520456   1.559098   2.189021
    43  H    2.609097   3.156131   3.795335   2.183242   3.088830
    44  H    3.152232   2.612588   3.798841   2.184048   2.535251
    45  C    4.243189   4.234380   4.727448   2.552417   2.775556
    46  O    5.103330   4.734864   5.210693   3.112278   2.843591
    47  N    4.926658   5.284735   5.652215   3.537197   3.947548
    48  H    5.905650   6.209163   6.521673   4.379136   4.636333
    49  H    4.699528   5.350685   5.686213   3.740956   4.388807
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185473   0.000000
    43  H    2.531430   1.095565   0.000000
    44  H    3.086848   1.098548   1.766328   0.000000
    45  C    2.796701   1.514660   2.156394   2.129624   0.000000
    46  O    3.428246   2.463949   3.346705   2.746294   1.298201
    47  N    3.463502   2.467526   2.561837   3.187308   1.342309
    48  H    4.231536   3.403380   3.577532   4.050347   2.053665
    49  H    3.576173   2.656049   2.311944   3.438398   2.063627
                   46         47         48         49
    46  O    0.000000
    47  N    2.269460   0.000000
    48  H    2.490792   1.016645   0.000000
    49  H    3.199445   1.014297   1.740311   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.183230    1.297060    1.669101
      2          6           0        4.706246    1.996971    0.366407
      3          6           0        3.511036    1.323122   -0.246196
      4          6           0        2.154878    1.596953   -0.160865
      5          7           0        3.591947    0.152496   -1.016282
      6          6           0        2.338341   -0.254998   -1.368802
      7          7           0        1.436531    0.605511   -0.857866
      8          6           0        0.787467   -5.617743    0.545982
      9          6           0        0.141019   -4.511936    1.424407
     10          6           0       -0.357948   -3.332290    0.636101
     11          6           0        0.088129   -2.022919    0.547523
     12          7           0       -1.456863   -3.396584   -0.236825
     13          6           0       -1.658260   -2.177196   -0.812439
     14          7           0       -0.726083   -1.315465   -0.356016
     15          1           0        4.392842    1.294310    2.428629
     16          1           0        6.046184    1.830698    2.080841
     17          1           0        5.490568    0.259745    1.486032
     18          1           0        4.444806    3.037446    0.587842
     19          1           0        5.530210    2.030711   -0.359037
     20          1           0        1.671504    2.412833    0.352184
     21          1           0        4.454977   -0.310476   -1.283066
     22          1           0        2.122624   -1.127202   -1.964379
     23          1           0        0.072827   -6.048609   -0.167003
     24          1           0        1.642522   -5.228676   -0.018956
     25          1           0        1.145502   -6.432573    1.183718
     26          1           0        0.874585   -4.149958    2.153149
     27          1           0       -0.685330   -4.943391    2.006272
     28          1           0        0.909180   -1.559542    1.068205
     29          1           0       -2.012198   -4.227088   -0.415538
     30          1           0       -2.439596   -1.951824   -1.520043
     31          8           0       -0.500164    2.225739   -2.068506
     32          1           0       -1.343069    2.631738   -2.348623
     33          1           0        0.284192    2.625832   -2.489147
     34         29           0       -0.536056    0.548717   -0.967622
     35          6           0       -1.493916    2.829915    3.073550
     36          1           0       -2.345628    2.973323    3.749288
     37          1           0       -0.924790    1.961249    3.430220
     38          1           0       -0.854045    3.714968    3.162057
     39          6           0       -1.963144    2.641939    1.616810
     40          1           0       -1.088525    2.534367    0.956070
     41          1           0       -2.501973    3.538939    1.283154
     42          6           0       -2.887243    1.395409    1.465189
     43          1           0       -3.759386    1.506998    2.118777
     44          1           0       -2.345201    0.499062    1.796188
     45          6           0       -3.326581    1.177483    0.032120
     46          8           0       -2.481321    0.909013   -0.915922
     47          7           0       -4.626075    1.295715   -0.282727
     48          1           0       -4.936390    1.172962   -1.243041
     49          1           0       -5.324620    1.521014    0.417327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2172427      0.1888502      0.1284064
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.0158387102 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50557.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000142    0.000056   -0.000728 Ang=  -0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140405     A.U. after   14 cycles
            NFock= 14  Conv=0.34D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50557.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001058    0.000019600    0.000008746
      3        6          -0.000020860   -0.000029654   -0.000012668
      4        6           0.000014160    0.000023916    0.000035688
      5        7           0.000004531   -0.000000505    0.000014953
      6        6          -0.000004646   -0.000016001   -0.000057006
      7        7          -0.000008117    0.000025914   -0.000012305
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000009529   -0.000006017    0.000002256
     10        6          -0.000000505    0.000003096   -0.000013662
     11        6          -0.000019455   -0.000037309    0.000042143
     12        7           0.000000374    0.000022677    0.000014197
     13        6          -0.000009095    0.000044063   -0.000025127
     14        7           0.000004648   -0.000087476    0.000001898
     15        1           0.000000014    0.000002311   -0.000000765
     16        1          -0.000000240    0.000000371    0.000000669
     17        1          -0.000004966    0.000000172    0.000004692
     18        1           0.000000479    0.000003635    0.000004267
     19        1           0.000001238   -0.000003169   -0.000001146
     20        1           0.000001480    0.000003631   -0.000006290
     21        1           0.000000536   -0.000005845    0.000009769
     22        1           0.000004645   -0.000004018    0.000007172
     23        1          -0.000003639    0.000003115    0.000005349
     24        1           0.000005732   -0.000003942    0.000003659
     25        1           0.000000091   -0.000000636   -0.000002455
     26        1           0.000008386   -0.000000393   -0.000007804
     27        1          -0.000003029    0.000001740   -0.000000413
     28        1           0.000002306    0.000012025   -0.000017252
     29        1          -0.000001317   -0.000005101   -0.000000046
     30        1          -0.000003111   -0.000005123    0.000008521
     31        8           0.000004151    0.000021057   -0.000058313
     32        1          -0.000006192    0.000007759    0.000025346
     33        1          -0.000006213   -0.000038086    0.000013320
     34       29           0.000008566    0.000066389    0.000032213
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000003566    0.000004021   -0.000008911
     37        1           0.000001378    0.000000574   -0.000005489
     38        1           0.000006513    0.000000687   -0.000000278
     39        6           0.000068229   -0.000021014   -0.000017512
     40        1          -0.000008723    0.000009841    0.000003413
     41        1          -0.000005259    0.000006004    0.000007604
     42        6          -0.000055086   -0.000007274    0.000014925
     43        1           0.000007532    0.000005981   -0.000007491
     44        1           0.000000266   -0.000006786    0.000012902
     45        6          -0.000041875    0.000092679   -0.000044045
     46        8           0.000039454   -0.000059920    0.000006747
     47        7           0.000034780   -0.000044761    0.000020443
     48        1          -0.000003766    0.000002587   -0.000004013
     49        1           0.000004804    0.000001277   -0.000009128
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000092679 RMS     0.000021411

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000047795 RMS     0.000010226
 Search for a local minimum.
 Step number  24 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
 DE=  1.24D-07 DEPred=-5.85D-07 R=-2.13D-01
 Trust test=-2.13D-01 RLast= 1.96D-02 DXMaxT set to 3.75D-01
 ITU= -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00111   0.00181   0.00230   0.00232   0.00233
     Eigenvalues ---    0.00287   0.00387   0.00526   0.00605   0.00677
     Eigenvalues ---    0.00973   0.01265   0.01408   0.01537   0.01744
     Eigenvalues ---    0.01843   0.01904   0.01934   0.01978   0.02055
     Eigenvalues ---    0.02223   0.02271   0.02336   0.02398   0.02503
     Eigenvalues ---    0.02710   0.03261   0.03567   0.03823   0.03993
     Eigenvalues ---    0.04082   0.04316   0.04576   0.04763   0.04959
     Eigenvalues ---    0.05145   0.05291   0.05319   0.05344   0.05348
     Eigenvalues ---    0.05362   0.05442   0.05471   0.05538   0.05573
     Eigenvalues ---    0.05627   0.07504   0.08191   0.09213   0.09449
     Eigenvalues ---    0.09624   0.11427   0.12077   0.12191   0.12671
     Eigenvalues ---    0.12962   0.13021   0.13224   0.14080   0.15487
     Eigenvalues ---    0.15920   0.15981   0.15989   0.15996   0.15998
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16003   0.16004
     Eigenvalues ---    0.16008   0.16022   0.16034   0.16048   0.16055
     Eigenvalues ---    0.16073   0.16144   0.16199   0.16306   0.18012
     Eigenvalues ---    0.21068   0.21818   0.22047   0.22435   0.22952
     Eigenvalues ---    0.23065   0.23561   0.23988   0.24335   0.24648
     Eigenvalues ---    0.25113   0.25430   0.26982   0.27407   0.27814
     Eigenvalues ---    0.28542   0.30297   0.31806   0.32314   0.32862
     Eigenvalues ---    0.33495   0.33636   0.33837   0.33858   0.33883
     Eigenvalues ---    0.33948   0.33955   0.33987   0.34000   0.34058
     Eigenvalues ---    0.34114   0.34170   0.34184   0.34193   0.34221
     Eigenvalues ---    0.34237   0.36178   0.36286   0.36357   0.36407
     Eigenvalues ---    0.39696   0.40093   0.42680   0.42908   0.44940
     Eigenvalues ---    0.45091   0.45145   0.45164   0.45319   0.45597
     Eigenvalues ---    0.50164   0.50924   0.51463   0.51769   0.53443
     Eigenvalues ---    0.53783   0.56082   0.686781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-7.98911591D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68757   -0.63721   -0.39407    0.43324   -0.08953
 Iteration  1 RMS(Cart)=  0.00184512 RMS(Int)=  0.00000210
 Iteration  2 RMS(Cart)=  0.00000262 RMS(Int)=  0.00000047
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000047
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00001   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00003   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00003   0.00000   0.00000   0.00000   4.72043
    R1        2.93632  -0.00001   0.00001  -0.00002  -0.00001   2.93631
    R2        2.07147   0.00000  -0.00001   0.00001   0.00000   2.07147
    R3        2.06922   0.00000  -0.00001   0.00000   0.00000   2.06921
    R4        2.07353   0.00000  -0.00003   0.00002  -0.00001   2.07352
    R5        2.83955   0.00001   0.00006   0.00002   0.00008   2.83963
    R6        2.07007   0.00000  -0.00003   0.00002  -0.00001   2.07006
    R7        2.07554   0.00000  -0.00001   0.00001  -0.00001   2.07553
    R8        2.61946  -0.00001   0.00002  -0.00003   0.00000   2.61945
    R9        2.65232   0.00001   0.00000   0.00001   0.00001   2.65233
   R10        2.66230   0.00001   0.00006  -0.00001   0.00005   2.66235
   R11        2.03751  -0.00001  -0.00001   0.00000  -0.00001   2.03750
   R12        2.57852   0.00001  -0.00001   0.00001   0.00000   2.57853
   R13        1.91818  -0.00001  -0.00001   0.00000  -0.00002   1.91816
   R14        2.54573  -0.00002  -0.00002  -0.00003  -0.00005   2.54568
   R15        2.03704   0.00000   0.00000   0.00000   0.00000   2.03704
   R16        3.73496   0.00002   0.00025  -0.00004   0.00021   3.73517
   R17        2.93506   0.00000  -0.00009   0.00007  -0.00002   2.93504
   R18        2.07414  -0.00001  -0.00003   0.00002  -0.00001   2.07414
   R19        2.07151  -0.00001  -0.00003   0.00002  -0.00001   2.07150
   R20        2.06909   0.00000  -0.00001   0.00000  -0.00001   2.06909
   R21        2.84211   0.00000   0.00001   0.00001   0.00001   2.84212
   R22        2.07027  -0.00001  -0.00003   0.00000  -0.00003   2.07025
   R23        2.07661   0.00000  -0.00003   0.00004   0.00001   2.07662
   R24        2.61936   0.00001   0.00003   0.00002   0.00005   2.61941
   R25        2.65488  -0.00002  -0.00008   0.00001  -0.00007   2.65481
   R26        2.65896   0.00001   0.00003  -0.00001   0.00001   2.65897
   R27        2.03525   0.00000   0.00000   0.00000   0.00000   2.03525
   R28        2.57641   0.00000   0.00000   0.00001   0.00001   2.57642
   R29        1.91793   0.00000  -0.00001   0.00001   0.00000   1.91793
   R30        2.54928  -0.00002  -0.00005   0.00001  -0.00004   2.54924
   R31        2.03703   0.00000  -0.00001   0.00000  -0.00001   2.03703
   R32        3.72489  -0.00002  -0.00015  -0.00005  -0.00019   3.72470
   R33        1.84555  -0.00002  -0.00004   0.00001  -0.00003   1.84552
   R34        1.84404  -0.00003  -0.00006  -0.00001  -0.00007   1.84397
   R35        3.79154   0.00002   0.00029  -0.00005   0.00024   3.79178
   R36        3.73982   0.00002   0.00026   0.00013   0.00039   3.74020
   R37        2.07233  -0.00001  -0.00004   0.00001  -0.00003   2.07231
   R38        2.07500   0.00000  -0.00001  -0.00001  -0.00002   2.07499
   R39        2.07060  -0.00001  -0.00002   0.00000  -0.00002   2.07058
   R40        2.91386   0.00002   0.00010  -0.00001   0.00009   2.91394
   R41        2.08136   0.00001   0.00005   0.00002   0.00007   2.08144
   R42        2.07549  -0.00001  -0.00002   0.00001  -0.00001   2.07548
   R43        2.94627  -0.00003  -0.00032  -0.00003  -0.00035   2.94592
   R44        2.07032  -0.00001  -0.00002   0.00000  -0.00001   2.07030
   R45        2.07595   0.00000   0.00002   0.00002   0.00004   2.07600
   R46        2.86229   0.00003   0.00014   0.00001   0.00015   2.86244
   R47        2.45324  -0.00004  -0.00013  -0.00001  -0.00014   2.45311
   R48        2.53660   0.00005   0.00017  -0.00003   0.00013   2.53673
   R49        1.92118   0.00000   0.00000   0.00000   0.00001   1.92119
   R50        1.91674  -0.00001  -0.00002   0.00000  -0.00002   1.91673
    A1        1.93980   0.00000   0.00000   0.00000   0.00000   1.93980
    A2        1.91522   0.00000  -0.00004   0.00000  -0.00003   1.91519
    A3        1.95189   0.00001  -0.00001   0.00003   0.00002   1.95191
    A4        1.88486   0.00000   0.00000  -0.00001  -0.00001   1.88486
    A5        1.89145   0.00000   0.00001   0.00000   0.00000   1.89145
    A6        1.87834   0.00000   0.00004  -0.00003   0.00002   1.87835
    A7        1.96488   0.00001   0.00011   0.00001   0.00012   1.96500
    A8        1.90883  -0.00001  -0.00005  -0.00001  -0.00006   1.90877
    A9        1.91484   0.00000  -0.00005   0.00001  -0.00004   1.91480
   A10        1.89497   0.00000   0.00006   0.00002   0.00008   1.89505
   A11        1.91901   0.00000  -0.00010   0.00000  -0.00010   1.91891
   A12        1.85812   0.00000   0.00003  -0.00004  -0.00001   1.85811
   A13        2.29764   0.00002   0.00021   0.00003   0.00024   2.29788
   A14        2.15539  -0.00001  -0.00022   0.00004  -0.00017   2.15522
   A15        1.82858  -0.00001   0.00000  -0.00006  -0.00006   1.82852
   A16        1.90644   0.00001  -0.00003   0.00005   0.00002   1.90646
   A17        2.23621   0.00000   0.00005  -0.00003   0.00001   2.23623
   A18        2.14045   0.00000  -0.00001  -0.00002  -0.00003   2.14042
   A19        1.91545   0.00001   0.00002   0.00004   0.00006   1.91551
   A20        2.18173  -0.00001  -0.00003  -0.00003  -0.00006   2.18167
   A21        2.18587   0.00000   0.00001  -0.00001   0.00000   2.18587
   A22        1.90316  -0.00001   0.00000  -0.00002  -0.00002   1.90313
   A23        2.17515   0.00001   0.00001   0.00003   0.00004   2.17519
   A24        2.20487   0.00000  -0.00001  -0.00001  -0.00001   2.20486
   A25        1.87112   0.00000   0.00002  -0.00001   0.00001   1.87113
   A26        2.16107   0.00001  -0.00017   0.00010  -0.00007   2.16100
   A27        2.25067  -0.00002   0.00014  -0.00009   0.00004   2.25072
   A28        1.95614   0.00000   0.00002   0.00002   0.00004   1.95618
   A29        1.94275   0.00000   0.00003   0.00004   0.00007   1.94282
   A30        1.91402   0.00000   0.00000  -0.00002  -0.00002   1.91400
   A31        1.88854   0.00000  -0.00001   0.00000  -0.00001   1.88852
   A32        1.87457   0.00000  -0.00003  -0.00003  -0.00007   1.87451
   A33        1.88519   0.00000   0.00000  -0.00002  -0.00002   1.88517
   A34        1.98240   0.00001   0.00009   0.00000   0.00009   1.98249
   A35        1.91002   0.00000   0.00004  -0.00003   0.00001   1.91003
   A36        1.91019   0.00000  -0.00011   0.00006  -0.00004   1.91015
   A37        1.88772   0.00000   0.00000  -0.00005  -0.00005   1.88767
   A38        1.91347   0.00000  -0.00004   0.00002  -0.00001   1.91346
   A39        1.85566   0.00000   0.00000  -0.00001  -0.00001   1.85565
   A40        2.30185   0.00002   0.00001   0.00004   0.00005   2.30191
   A41        2.15231  -0.00002   0.00000  -0.00007  -0.00007   2.15224
   A42        1.82891   0.00000  -0.00001   0.00003   0.00002   1.82892
   A43        1.90685   0.00000  -0.00003   0.00001  -0.00002   1.90683
   A44        2.24065   0.00001   0.00003   0.00002   0.00005   2.24070
   A45        2.13562   0.00000   0.00001  -0.00003  -0.00002   2.13560
   A46        1.91447   0.00000   0.00005  -0.00006  -0.00001   1.91446
   A47        2.18322   0.00000   0.00002   0.00003   0.00004   2.18326
   A48        2.18548   0.00000  -0.00007   0.00004  -0.00003   2.18544
   A49        1.90329   0.00001  -0.00004   0.00006   0.00003   1.90331
   A50        2.17877   0.00000   0.00000  -0.00004  -0.00004   2.17874
   A51        2.20112   0.00000   0.00003  -0.00002   0.00001   2.20113
   A52        1.87124   0.00000   0.00003  -0.00004  -0.00001   1.87123
   A53        2.23823  -0.00001  -0.00001   0.00001   0.00000   2.23823
   A54        2.17215   0.00001  -0.00003   0.00003   0.00000   2.17215
   A55        1.98193  -0.00001   0.00013  -0.00002   0.00012   1.98205
   A56        2.08221  -0.00003  -0.00063  -0.00026  -0.00089   2.08132
   A57        2.20632   0.00004   0.00066   0.00042   0.00108   2.20740
   A58        1.67716   0.00001   0.00010   0.00003   0.00014   1.67730
   A59        1.55939  -0.00001  -0.00003   0.00014   0.00010   1.55949
   A60        2.91455   0.00001   0.00021   0.00001   0.00022   2.91477
   A61        2.86672   0.00001  -0.00024  -0.00018  -0.00042   2.86630
   A62        1.64016  -0.00002  -0.00010  -0.00001  -0.00012   1.64005
   A63        1.45025   0.00002  -0.00002  -0.00013  -0.00015   1.45010
   A64        1.88163   0.00001   0.00007   0.00000   0.00006   1.88169
   A65        1.87355   0.00000   0.00002   0.00002   0.00005   1.87360
   A66        1.94093  -0.00001  -0.00006   0.00000  -0.00006   1.94087
   A67        1.88608   0.00000  -0.00006   0.00003  -0.00003   1.88605
   A68        1.94782  -0.00001  -0.00002  -0.00003  -0.00005   1.94777
   A69        1.93103   0.00000   0.00005  -0.00002   0.00004   1.93107
   A70        1.91454  -0.00001  -0.00023   0.00002  -0.00022   1.91432
   A71        1.91424  -0.00001  -0.00005  -0.00005  -0.00010   1.91414
   A72        1.94949   0.00001   0.00001   0.00001   0.00002   1.94951
   A73        1.86200   0.00000  -0.00004   0.00005   0.00001   1.86201
   A74        1.91160   0.00000   0.00014  -0.00003   0.00011   1.91171
   A75        1.90991   0.00000   0.00018   0.00000   0.00018   1.91009
   A76        1.90963   0.00001   0.00014  -0.00004   0.00010   1.90973
   A77        1.90774  -0.00001  -0.00005   0.00005   0.00000   1.90774
   A78        1.95947   0.00000   0.00031   0.00001   0.00032   1.95979
   A79        1.87145   0.00000  -0.00019   0.00000  -0.00019   1.87126
   A80        1.92644  -0.00001  -0.00029   0.00002  -0.00028   1.92616
   A81        1.88683   0.00001   0.00006  -0.00003   0.00003   1.88686
   A82        2.13156   0.00003   0.00040  -0.00003   0.00037   2.13193
   A83        2.08295  -0.00002  -0.00031   0.00004  -0.00028   2.08267
   A84        2.06833  -0.00001  -0.00008  -0.00001  -0.00009   2.06824
   A85        2.10183  -0.00001  -0.00006   0.00000  -0.00006   2.10177
   A86        2.12282   0.00001   0.00011  -0.00002   0.00008   2.12290
   A87        2.05844   0.00000  -0.00005   0.00002  -0.00002   2.05842
   A88        2.74261   0.00000   0.00010   0.00007   0.00017   2.74277
   A89        2.38681  -0.00004   0.00004  -0.00015  -0.00011   2.38670
    D1       -1.04711   0.00000   0.00010  -0.00004   0.00005  -1.04705
    D2        1.06101   0.00000   0.00021  -0.00002   0.00019   1.06120
    D3        3.09301   0.00000   0.00019  -0.00006   0.00013   3.09314
    D4       -3.13070   0.00000   0.00012  -0.00004   0.00008  -3.13062
    D5       -1.02258   0.00000   0.00023  -0.00001   0.00022  -1.02236
    D6        1.00942   0.00000   0.00021  -0.00005   0.00016   1.00958
    D7        1.06938   0.00000   0.00009  -0.00002   0.00007   1.06945
    D8       -3.10569   0.00000   0.00021   0.00000   0.00021  -3.10548
    D9       -1.07369   0.00000   0.00019  -0.00004   0.00015  -1.07354
   D10        1.69072  -0.00001  -0.00134   0.00032  -0.00102   1.68971
   D11       -1.38097   0.00000  -0.00125   0.00015  -0.00111  -1.38208
   D12       -0.42533   0.00000  -0.00139   0.00031  -0.00107  -0.42640
   D13        2.78616   0.00000  -0.00130   0.00013  -0.00116   2.78500
   D14       -2.45174   0.00000  -0.00140   0.00035  -0.00106  -2.45280
   D15        0.75975   0.00000  -0.00131   0.00017  -0.00115   0.75860
   D16       -3.07445   0.00000  -0.00011  -0.00026  -0.00037  -3.07482
   D17        0.05379   0.00000   0.00048  -0.00013   0.00035   0.05415
   D18        0.00688   0.00000  -0.00020  -0.00010  -0.00030   0.00658
   D19        3.13512   0.00000   0.00040   0.00003   0.00043   3.13554
   D20        3.08343   0.00001   0.00020   0.00016   0.00036   3.08379
   D21       -0.07516   0.00000   0.00020   0.00014   0.00034  -0.07481
   D22       -0.00416   0.00001   0.00026   0.00002   0.00028  -0.00388
   D23        3.12043   0.00001   0.00026   0.00000   0.00026   3.12070
   D24       -0.00724   0.00000   0.00007   0.00015   0.00022  -0.00702
   D25        3.10935  -0.00001  -0.00062   0.00014  -0.00049   3.10886
   D26       -3.13635   0.00000  -0.00049   0.00003  -0.00046  -3.13681
   D27       -0.01977  -0.00001  -0.00118   0.00001  -0.00117  -0.02094
   D28       -0.00023  -0.00001  -0.00023   0.00007  -0.00015  -0.00039
   D29        3.13820   0.00000   0.00004  -0.00003   0.00001   3.13820
   D30       -3.12478  -0.00001  -0.00023   0.00009  -0.00013  -3.12491
   D31        0.01365   0.00000   0.00003  -0.00001   0.00002   0.01368
   D32        0.00451   0.00001   0.00010  -0.00014  -0.00004   0.00447
   D33       -3.11037   0.00001   0.00084  -0.00012   0.00072  -3.10965
   D34       -3.13385  -0.00001  -0.00017  -0.00003  -0.00020  -3.13405
   D35        0.03446   0.00000   0.00058  -0.00002   0.00056   0.03501
   D36       -2.22410   0.00002   0.00108   0.00057   0.00165  -2.22246
   D37        1.17599   0.00002   0.00131   0.00070   0.00201   1.17800
   D38        0.22836   0.00001   0.00226   0.00074   0.00300   0.23136
   D39        0.88677   0.00002   0.00023   0.00055   0.00078   0.88755
   D40       -1.99633   0.00001   0.00046   0.00068   0.00114  -1.99518
   D41       -2.94396   0.00000   0.00141   0.00073   0.00213  -2.94182
   D42       -1.08176   0.00000  -0.00006  -0.00023  -0.00029  -1.08205
   D43        3.09005   0.00000  -0.00016  -0.00015  -0.00030   3.08975
   D44        1.06296   0.00000  -0.00012  -0.00015  -0.00027   1.06269
   D45        1.03604   0.00000  -0.00005  -0.00018  -0.00023   1.03581
   D46       -1.07533   0.00000  -0.00014  -0.00010  -0.00024  -1.07558
   D47       -3.10242   0.00000  -0.00011  -0.00010  -0.00021  -3.10264
   D48        3.12112   0.00000  -0.00003  -0.00019  -0.00022   3.12090
   D49        1.00975   0.00000  -0.00012  -0.00011  -0.00023   1.00952
   D50       -1.01734   0.00000  -0.00009  -0.00011  -0.00020  -1.01754
   D51       -1.92298   0.00000  -0.00122  -0.00080  -0.00202  -1.92499
   D52        1.19905   0.00000  -0.00125  -0.00063  -0.00188   1.19717
   D53        0.20087   0.00000  -0.00111  -0.00087  -0.00198   0.19890
   D54       -2.96029   0.00000  -0.00113  -0.00070  -0.00183  -2.96212
   D55        2.21730   0.00000  -0.00112  -0.00090  -0.00202   2.21527
   D56       -0.94386   0.00000  -0.00115  -0.00073  -0.00188  -0.94574
   D57        3.12685   0.00000  -0.00009   0.00020   0.00011   3.12696
   D58       -0.02741   0.00001   0.00054   0.00018   0.00071  -0.02669
   D59        0.00217   0.00000  -0.00007   0.00006  -0.00002   0.00216
   D60        3.13110   0.00001   0.00056   0.00003   0.00059   3.13169
   D61       -3.13196   0.00000   0.00002  -0.00011  -0.00008  -3.13204
   D62        0.00333   0.00000   0.00013  -0.00010   0.00003   0.00336
   D63       -0.00543   0.00000   0.00001   0.00002   0.00003  -0.00540
   D64        3.12985   0.00000   0.00011   0.00003   0.00014   3.12999
   D65        0.00182   0.00000   0.00011  -0.00011   0.00000   0.00182
   D66       -3.08116   0.00001   0.00026  -0.00002   0.00024  -3.08093
   D67       -3.12802  -0.00001  -0.00047  -0.00009  -0.00057  -3.12858
   D68        0.07219   0.00000  -0.00032   0.00000  -0.00033   0.07186
   D69        0.00680   0.00000   0.00006  -0.00009  -0.00003   0.00677
   D70       -3.13772   0.00000   0.00009   0.00005   0.00014  -3.13758
   D71       -3.12848   0.00000  -0.00004  -0.00010  -0.00014  -3.12862
   D72        0.01019   0.00000  -0.00001   0.00004   0.00003   0.01022
   D73       -0.00524   0.00000  -0.00010   0.00012   0.00002  -0.00523
   D74        3.08052  -0.00001  -0.00025   0.00004  -0.00021   3.08031
   D75        3.13932   0.00000  -0.00013  -0.00002  -0.00015   3.13917
   D76       -0.05810  -0.00001  -0.00027  -0.00011  -0.00038  -0.05848
   D77        0.55329   0.00001   0.00017   0.00051   0.00068   0.55397
   D78        2.46712   0.00001   0.00010   0.00091   0.00101   2.46813
   D79       -2.44432   0.00001  -0.00017   0.00047   0.00030  -2.44402
   D80       -2.52039   0.00002   0.00034   0.00062   0.00096  -2.51943
   D81       -0.60657   0.00002   0.00027   0.00102   0.00129  -0.60528
   D82        0.76518   0.00001   0.00000   0.00058   0.00057   0.76576
   D83       -3.09270   0.00001   0.00015   0.00033   0.00048  -3.09223
   D84        1.26134   0.00001   0.00018  -0.00006   0.00012   1.26146
   D85       -0.13629   0.00001   0.00044   0.00035   0.00079  -0.13550
   D86        0.23123  -0.00001  -0.00108  -0.00068  -0.00176   0.22947
   D87       -1.69790  -0.00001  -0.00105  -0.00107  -0.00212  -1.70002
   D88       -3.09554  -0.00001  -0.00079  -0.00066  -0.00145  -3.09699
   D89       -0.38130   0.00001  -0.00018   0.00019   0.00001  -0.38129
   D90        2.78516   0.00000   0.00048   0.00032   0.00080   2.78596
   D91        1.44014   0.00000   0.00006   0.00039   0.00045   1.44059
   D92       -1.67659   0.00000   0.00072   0.00052   0.00124  -1.67534
   D93       -1.97479   0.00001  -0.00019   0.00020   0.00001  -1.97479
   D94        1.19166   0.00001   0.00048   0.00033   0.00081   1.19247
   D95        3.10838   0.00000  -0.00041   0.00029  -0.00013   3.10825
   D96        1.06873   0.00001  -0.00020   0.00024   0.00005   1.06877
   D97       -1.05187   0.00000  -0.00040   0.00027  -0.00012  -1.05200
   D98       -1.07290   0.00000  -0.00039   0.00026  -0.00012  -1.07302
   D99       -3.11255   0.00000  -0.00017   0.00022   0.00005  -3.11250
   D100       1.05004   0.00000  -0.00037   0.00025  -0.00012   1.04991
   D101       1.02790   0.00000  -0.00044   0.00027  -0.00017   1.02773
   D102      -1.01175   0.00000  -0.00023   0.00023   0.00000  -1.01175
   D103      -3.13235   0.00000  -0.00042   0.00026  -0.00017  -3.13252
   D104       1.02264   0.00000  -0.00119   0.00009  -0.00110   1.02154
   D105      -1.02184   0.00000  -0.00101   0.00008  -0.00092  -1.02276
   D106      -3.11544   0.00000  -0.00125   0.00009  -0.00116  -3.11660
   D107      -3.13591   0.00000  -0.00139   0.00010  -0.00128  -3.13720
   D108       1.10279   0.00000  -0.00120   0.00009  -0.00111   1.10169
   D109      -0.99081  -0.00001  -0.00145   0.00010  -0.00135  -0.99215
   D110      -1.10047   0.00000  -0.00125   0.00015  -0.00110  -1.10157
   D111       3.13824   0.00001  -0.00107   0.00014  -0.00093   3.13731
   D112       1.04464   0.00000  -0.00131   0.00014  -0.00117   1.04347
   D113       1.10625  -0.00001  -0.00254  -0.00056  -0.00310   1.10315
   D114      -2.00654  -0.00001  -0.00292  -0.00058  -0.00350  -2.01003
   D115      -3.04132   0.00000  -0.00236  -0.00059  -0.00295  -3.04427
   D116       0.12907   0.00000  -0.00273  -0.00061  -0.00335   0.12573
   D117      -0.99946   0.00000  -0.00271  -0.00060  -0.00331  -1.00278
   D118       2.17093  -0.00001  -0.00309  -0.00062  -0.00371   2.16722
   D119       3.11820   0.00000   0.00025   0.00004   0.00029   3.11849
   D120      -0.00817   0.00000   0.00032   0.00017   0.00049  -0.00767
   D121       0.00436  -0.00001  -0.00012   0.00002  -0.00010   0.00426
   D122      -3.12200   0.00000  -0.00005   0.00015   0.00010  -3.12190
         Item               Value     Threshold  Converged?
 Maximum Force            0.000048     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.009848     0.001800     NO 
 RMS     Displacement     0.001845     0.001200     NO 
 Predicted change in Energy=-2.612706D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.151337    2.795412    0.363365
      3          6           0       -2.904582    2.080166   -0.074850
      4          6           0       -2.582636    0.732636   -0.118897
      5          7           0       -1.733801    2.741056   -0.477918
      6          6           0       -0.756837    1.826694   -0.745002
      7          7           0       -1.243264    0.588743   -0.531505
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.211597    1.125843    3.066420
     10          6           0        2.590011    0.322126    1.957524
     11          6           0        1.280695    0.211958    1.516035
     12          7           0        3.328798   -0.510185    1.100149
     13          6           0        2.493532   -1.093978    0.194425
     14          7           0        1.233242   -0.668953    0.419869
     15          1           0       -3.905538    2.478855    2.527635
     16          1           0       -4.995906    3.809798    2.101167
     17          1           0       -3.246138    4.029635    1.958360
     18          1           0       -4.999110    2.107990    0.270127
     19          1           0       -4.357346    3.636998   -0.311624
     20          1           0       -3.210044   -0.109955    0.123827
     21          1           0       -1.635879    3.747035   -0.571407
     22          1           0        0.238953    2.073237   -1.076074
     23          1           0        4.966551    1.922743    1.978424
     24          1           0        3.545633    2.989345    1.940605
     25          1           0        4.512700    2.840066    3.418863
     26          1           0        2.405294    1.532375    3.686732
     27          1           0        3.798651    0.463748    3.718016
     28          1           0        0.399186    0.687378    1.912100
     29          1           0        4.332984   -0.650305    1.145413
     30          1           0        2.804007   -1.781517   -0.575553
     31          8           0       -1.529156   -1.626236   -2.221311
     32          1           0       -1.452846   -2.507991   -2.634166
     33          1           0       -2.112379   -1.015667   -2.710404
     34         29           0       -0.322096   -1.152853   -0.689952
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.804220   -4.483822    3.071273
     37          1           0       -2.450742   -2.746430    3.109803
     38          1           0       -3.943317   -3.340453    2.353699
     39          6           0       -2.159276   -3.674721    1.139198
     40          1           0       -2.277834   -2.738686    0.570893
     41          1           0       -2.629741   -4.467690    0.542436
     42          6           0       -0.642560   -3.988785    1.315680
     43          1           0       -0.526827   -4.922354    1.877197
     44          1           0       -0.173356   -3.192161    1.909056
     45          6           0        0.083754   -4.077979   -0.010573
     46          8           0        0.185509   -3.061978   -0.812150
     47          7           0        0.614963   -5.250365   -0.391774
     48          1           0        1.088484   -5.334007   -1.287518
     49          1           0        0.548201   -6.078775    0.189653
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553828   0.000000
     3  C    2.542821   1.502667   0.000000
     4  C    3.550860   2.635990   1.386155   0.000000
     5  N    3.325247   2.560311   1.403554   2.209789   0.000000
     6  C    4.442543   3.699936   2.264102   2.218674   1.364497
     7  N    4.572070   3.758599   2.278783   1.408853   2.208156
     8  C    8.270346   8.566237   7.498947   7.377492   6.605117
     9  C    7.694249   8.019150   6.941610   6.623745   6.295094
    10  C    7.292517   7.355560   6.116519   5.588947   5.520684
    11  C    6.182712   6.124529   4.851563   4.227226   4.411278
    12  N    8.350477   8.211105   6.851684   6.162445   6.220191
    13  C    8.063378   7.701310   6.267961   5.403903   5.747162
    14  N    6.770224   6.403024   4.992393   4.100689   4.608419
    15  H    1.096177   2.201066   2.816700   3.435619   3.717329
    16  H    1.094981   2.182254   3.478551   4.496830   4.293625
    17  H    1.097260   2.210588   2.837435   3.952902   3.143732
    18  H    2.177869   1.095428   2.122931   2.807541   3.409192
    19  H    2.184451   1.098324   2.142501   3.409114   2.777292
    20  H    3.912710   3.063424   2.220227   1.078199   3.266443
    21  H    3.440133   2.847264   2.152818   3.191820   1.015048
    22  H    5.334224   4.676342   3.299137   3.267226   2.166918
    23  H    9.135470   9.300852   8.136059   7.924982   7.183173
    24  H    7.615193   7.859303   6.818646   6.847625   5.812342
    25  H    8.733695   9.187143   8.234048   8.203706   7.362980
    26  H    6.959527   7.458515   6.530265   6.324701   5.994775
    27  H    8.570459   8.938269   7.869687   7.450840   7.307532
    28  H    5.174566   5.248776   4.099111   3.608083   3.805183
    29  H    9.306353   9.190662   7.831147   7.164971   7.137395
    30  H    8.877974   8.378941   6.910230   5.961998   6.407410
    31  O    6.866820   5.753900   4.498501   3.330803   4.706861
    32  H    7.780607   6.662817   5.450579   4.254958   5.681622
    33  H    6.564021   5.303746   4.142210   3.161268   4.386374
    34  Cu   6.342094   5.600122   4.183300   2.998536   4.147336
    35  C    6.993311   6.816646   6.191965   5.029166   7.054530
    36  H    7.989820   7.882559   7.279705   6.118637   8.120432
    37  H    6.394787   6.414590   5.800346   4.748241   6.595320
    38  H    6.670026   6.453956   6.029920   4.955324   7.062914
    39  C    7.269739   6.814165   5.928585   4.602916   6.630105
    40  H    6.428211   5.846309   4.902156   3.552294   5.605671
    41  H    8.010013   7.422935   6.582628   5.242420   7.335519
    42  C    8.074291   7.696996   6.624385   5.302237   7.049720
    43  H    8.957379   8.659831   7.648496   6.339531   8.107478
    44  H    7.574778   7.352858   6.260424   5.032023   6.582985
    45  C    8.666910   8.082038   6.845220   5.501217   7.072564
    46  O    8.098349   7.382350   6.044329   4.747876   6.121329
    47  N   10.002056   9.382024   8.137832   6.789359   8.329881
    48  H   10.531459   9.811656   8.507943   7.186581   8.592286
    49  H   10.585077  10.043259   8.863408   7.502844   9.134693
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347114   0.000000
     8  C    5.904326   6.414009   0.000000
     9  C    5.546764   5.751463   1.553156   0.000000
    10  C    4.557276   4.578248   2.558080   1.503988   0.000000
    11  C    3.445460   3.271813   3.663105   2.639557   1.386131
    12  N    5.055492   4.977318   3.252323   2.560575   1.404863
    13  C    4.469647   4.161991   4.434045   3.700212   2.263443
    14  N    3.397881   2.935983   4.649530   3.760241   2.277596
    15  H    4.588004   4.474211   8.019937   7.264609   6.867945
    16  H    5.477508   5.602543   9.245908   8.688984   8.350487
    17  H    4.284593   4.695815   7.585854   7.166739   6.914208
    18  H    4.371098   4.130025   9.396938   8.729237   7.976929
    19  H    4.053231   4.363223   9.045263   8.660599   8.025159
    20  H    3.244025   2.187661   8.081325   7.171020   6.098342
    21  H    2.119094   3.182852   6.707850   6.603216   5.998637
    22  H    1.077956   2.167314   5.318817   5.185983   4.218600
    23  H    6.339041   6.829430   1.097585   2.213289   2.865372
    24  H    5.203411   5.899810   1.096189   2.202652   2.833295
    25  H    6.792106   7.335188   1.094913   2.180744   3.488877
    26  H    5.452152   5.656496   2.178280   1.095527   2.118721
    27  H    6.521397   6.595071   2.180861   1.098899   2.140139
    28  H    3.113619   2.945943   4.094824   3.071541   2.221528
    29  H    5.967869   5.953305   3.268960   2.846484   2.154785
    30  H    5.072229   4.690466   5.302301   4.677909   3.299634
    31  O    3.833887   2.800591   8.368177   7.616349   6.182744
    32  H    4.779421   3.748982   8.998370   8.213309   6.740762
    33  H    3.712050   2.842022   8.801145   8.142633   6.759565
    34  Cu   3.011599   1.976566   6.486596   5.638242   4.202983
    35  C    6.629124   5.384685   9.108031   7.699808   6.723000
    36  H    7.653649   6.414632   9.692063   8.225474   7.309945
    37  H    6.216293   5.083355   8.288772   6.859917   6.012734
    38  H    6.815791   5.572545   9.828533   8.464547   7.500387
    39  C    5.981857   4.669844   8.769163   7.456935   6.261004
    40  H    4.988758   3.654777   8.369956   7.162129   5.915001
    41  H    6.692125   5.351932   9.754979   8.472268   7.224307
    42  C    6.170840   4.972595   7.971636   6.639205   5.426365
    43  H    7.244203   6.057005   8.600203   7.209074   6.101287
    44  H    5.707309   4.625611   6.986625   5.607366   4.470879
    45  C    6.009255   4.879615   7.960090   6.806692   5.432832
    46  O    4.979120   3.930384   7.444514   6.460523   4.990479
    47  N    7.217435   6.129250   8.818831   7.704390   6.361813
    48  H    7.414524   6.409958   9.058033   8.074283   6.691541
    49  H    8.066793   6.941557   9.397842   8.202194   6.947366
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211149   0.000000
    13  C    2.218805   1.363385   0.000000
    14  N    1.407067   2.208924   1.349000   0.000000
    15  H    5.749710   7.956614   7.691365   6.384233   0.000000
    16  H    7.258275   9.432126   9.152834   7.854188   1.772621
    17  H    5.938226   8.035937   7.893459   6.671472   1.778708
    18  H    6.677064   8.769142   8.148498   6.824665   2.535701
    19  H    6.845345   8.846979   8.341028   7.094432   3.099486
    20  H    4.712601   6.623432   5.788270   4.488086   3.600547
    21  H    5.035930   6.750263   6.408896   5.358679   4.045206
    22  H    3.356876   4.577899   4.090054   3.278119   5.507091
    23  H    4.089759   3.061493   4.289415   4.804537   8.906451
    24  H    3.608889   3.605565   4.563944   4.587258   7.491672
    25  H    4.579690   4.242905   5.472726   5.662333   8.472986
    26  H    2.778515   3.422765   4.370551   4.109981   6.485826
    27  H    3.354432   2.832408   4.067620   4.329215   8.051844
    28  H    1.077009   3.267422   3.241900   2.182209   4.703076
    29  H    3.193325   1.014924   2.117736   3.183577   8.920505
    30  H    3.266368   2.167872   1.077948   2.167017   8.532205
    31  O    5.024140   5.989773   4.722404   3.939932   6.712038
    32  H    5.665204   6.387523   5.057100   4.463660   7.584755
    33  H    5.557230   6.662000   5.445970   4.594780   6.547072
    34  Cu   3.049267   4.116614   2.951838   1.971025   6.031851
    35  C    5.694307   7.051916   6.340374   5.434306   6.117773
    36  H    6.415266   7.568952   6.916175   6.155020   7.070171
    37  H    5.021531   6.514797   5.972928   5.012324   5.455177
    38  H    6.372723   7.903509   7.151373   6.137864   5.822029
    39  C    5.204006   6.335201   5.403837   4.589254   6.545509
    40  H    4.718339   6.056456   5.060902   4.078512   5.805255
    41  H    6.175638   7.174752   6.144182   5.419231   7.336426
    42  C    4.624424   5.283825   4.412731   3.916937   7.344809
    43  H    5.455156   5.910743   5.158561   4.828361   8.161902
    44  H    3.722466   4.484686   3.801924   3.250042   6.817055
    45  C    4.708159   4.949058   3.841005   3.623267   8.083874
    46  O    4.163957   4.477589   3.195808   2.888284   7.654519
    47  N    5.824079   5.662158   4.598718   4.693652   9.417999
    48  H    6.217281   5.830027   4.706184   4.969794  10.026787
    49  H    6.470639   6.290463   5.350939   5.457881   9.926479
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769297   0.000000
    18  H    2.499774   3.100929   0.000000
    19  H    2.501836   2.557690   1.757316   0.000000
    20  H    4.739582   4.528026   2.853321   3.942787   0.000000
    21  H    4.293760   3.012062   3.834836   2.736051   4.223472
    22  H    6.365081   5.018082   5.408399   4.914845   4.254606
    23  H   10.140345   8.478660  10.112715   9.752849   8.627172
    24  H    8.582355   6.871002   8.750995   8.243122   7.651504
    25  H    9.648331   7.984217  10.046144   9.655535   8.899475
    26  H    7.904330   6.415783   8.174945   8.133240   6.850077
    27  H    9.547486   8.089561   9.591250   9.634718   7.897413
    28  H    6.236367   4.945828   5.818576   6.022442   4.106118
    29  H   10.384323   8.944597   9.770481   9.799273   7.631047
    30  H    9.963246   8.763245   8.759685   8.984149   6.281087
    31  O    7.762258   7.239238   5.673826   6.272734   3.259474
    32  H    8.653965   8.188269   6.505243   7.182702   4.055224
    33  H    7.399395   6.966910   5.193651   5.695727   3.171442
    34  Cu   7.366326   6.513200   5.781809   6.274476   3.176495
    35  C    7.670605   7.609649   6.441832   7.858940   4.194507
    36  H    8.633002   8.597257   7.491058   8.933303   5.289882
    37  H    7.104881   6.919070   6.174410   7.489289   4.055070
    38  H    7.231722   7.413538   5.928027   7.480654   3.993262
    39  C    8.061630   7.823644   6.500746   7.771591   3.852616
    40  H    7.253433   6.976593   5.566514   6.764063   2.824732
    41  H    8.749010   8.636511   6.994829   8.330666   4.416089
    42  C    8.965852   8.454982   7.565935   8.637147   4.801855
    43  H    9.811896   9.356247   8.485855   9.629450   5.782140
    44  H    8.504194   7.848488   7.352931   8.311113   4.680653
    45  C    9.616622   8.983223   8.011275   8.907013   5.158720
    46  O    9.086022   8.351222   7.401363   8.109521   4.595680
    47  N   10.944549  10.322288   9.279080  10.184080   6.428090
    48  H   11.494005  10.816768   9.740040  10.539846   6.910858
    49  H   11.496734  10.940992   9.889503  10.895500   7.053762
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563452   0.000000
    23  H    7.309020   5.630523   0.000000
    24  H    5.807957   4.568778   1.777099   0.000000
    25  H    7.385789   6.249591   1.767011   1.772780   0.000000
    26  H    6.274357   5.260217   3.103343   2.544030   2.494588
    27  H    7.662457   6.184270   2.553202   3.098685   2.499249
    28  H    4.435178   3.297797   4.731950   3.898717   4.881127
    29  H    7.609954   5.395718   2.777749   3.807795   4.169359
    30  H    7.090663   4.657161   4.992088   5.444464   6.343029
    31  O    5.621887   4.257215   8.510419   8.023629   9.394862
    32  H    6.588917   5.126157   9.061790   8.725481  10.041345
    33  H    5.242679   4.212022   8.985022   8.347761   9.814594
    34  Cu   5.074346   3.297199   6.674527   6.247957   7.496733
    35  C    8.014887   7.357379   9.580074   9.184826   9.814636
    36  H    9.076406   8.334051  10.130315   9.871538  10.358449
    37  H    7.508688   6.927136   8.837275   8.379895   8.932747
    38  H    8.007059   7.652631  10.355086   9.814344  10.527944
    39  C    7.634303   6.610443   9.100182   8.808974   9.599718
    40  H    6.616762   5.674621   8.728756   8.282465   9.238223
    41  H    8.349258   7.323435  10.030122   9.782509  10.615629
    42  C    8.024381   6.576144   8.176034   8.162463   8.810976
    43  H    9.076561   7.631941   8.777403   8.898536   9.382363
    44  H    7.512930   6.066747   7.251600   7.214076   7.786295
    45  C    8.031346   6.244745   7.987897   8.107946   8.901457
    46  O    7.052522   5.142271   7.449370   7.448933   8.453412
    47  N    9.276409   7.365107   8.718235   9.051057   9.755427
    48  H    9.507907   7.458798   8.852469   9.259403  10.034478
    49  H   10.094354   8.255484   9.313744   9.709853  10.280602
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756241   0.000000
    28  H    2.808524   3.855866   0.000000
    29  H    3.865019   2.853929   4.225159   0.000000
    30  H    5.413679   4.946237   4.250532   2.564983   0.000000
    31  O    7.769279   8.247979   5.114333   6.830224   4.637772
    32  H    8.435849   8.761259   5.857383   7.156259   4.783978
    33  H    8.235608   8.857399   5.529545   7.519543   5.414330
    34  Cu   5.814161   6.246930   3.267625   5.029005   3.190740
    35  C    7.428041   7.886124   5.390213   7.889617   6.698146
    36  H    7.982008   8.276148   6.192479   8.327332   7.214845
    37  H    6.497854   7.051955   4.620348   7.366919   6.490399
    38  H    8.113340   8.733347   5.939340   8.786012   7.519120
    39  C    7.378284   7.698969   5.115761   7.162162   5.582003
    40  H    7.062726   7.555371   4.550076   6.956603   5.296755
    41  H    8.440317   8.702160   6.133930   7.963388   6.163686
    42  C    6.737545   6.732059   4.827779   5.994204   4.508616
    43  H    7.316780   7.149019   5.685755   6.511810   5.193774
    44  H    5.668404   5.693403   3.921560   5.229846   4.126486
    45  C    7.108846   6.951987   5.148281   5.580431   3.604541
    46  O    6.802607   6.782915   4.639490   5.181676   2.924395
    47  N    8.114496   7.725109   6.372690   6.111233   4.105921
    48  H    8.580463   8.124921   6.853449   6.195402   4.008752
    49  H    8.579508   8.112914   6.983542   6.686281   4.913311
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976608   0.000000
    33  H    0.975785   1.633349   0.000000
    34  Cu   2.006526   2.625826   2.702991   0.000000
    35  C    5.272462   5.427636   5.843421   4.738200   0.000000
    36  H    6.148417   6.187257   6.777501   5.603848   1.096619
    37  H    5.524937   5.834880   6.081516   4.637754   1.098036
    38  H    5.449535   5.636863   5.865330   5.211780   1.095705
    39  C    3.985770   4.012303   4.678910   3.616744   1.541993
    40  H    3.097494   3.317563   3.709862   2.815939   2.176007
    41  H    4.113812   3.913604   4.771278   4.222813   2.173532
    42  C    4.344882   4.295415   5.216239   3.488233   2.566221
    43  H    5.354141   5.199909   6.230751   4.565228   2.791255
    44  H    4.620633   4.769282   5.462266   3.306924   2.791228
    45  C    3.674219   3.421877   4.635714   3.030286   3.916757
    46  O    2.643325   2.512141   3.615391   1.979230   4.536679
    47  N    4.591161   4.101801   5.545008   4.213857   4.841023
    48  H    4.633742   4.032143   5.560412   4.452961   5.765242
    49  H    5.472958   4.972790   6.412807   5.078960   4.842683
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773404   0.000000
    38  H    1.766280   1.775482   0.000000
    39  C    2.191691   2.197717   2.183930   0.000000
    40  H    3.094266   2.544803   2.512837   1.101448   0.000000
    41  H    2.534900   3.096150   2.505358   1.098299   1.764682
    42  C    2.828416   2.834050   3.520342   1.558912   2.188967
    43  H    2.608571   3.155219   3.794979   2.183144   3.088828
    44  H    3.152868   2.612844   3.798987   2.183901   2.534788
    45  C    4.242979   4.234789   4.727687   2.552601   2.776492
    46  O    5.103047   4.736148   5.210312   3.111467   2.843481
    47  N    4.926570   5.284815   5.653609   3.538775   3.950131
    48  H    5.905507   6.209517   6.523169   4.380653   4.639125
    49  H    4.699609   5.350276   5.688166   3.743199   4.391812
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185438   0.000000
    43  H    2.531906   1.095557   0.000000
    44  H    3.086819   1.098571   1.766218   0.000000
    45  C    2.796560   1.514739   2.156259   2.129732   0.000000
    46  O    3.425866   2.464210   3.346790   2.747853   1.298129
    47  N    3.466040   2.467458   2.561153   3.186137   1.342380
    48  H    4.233725   3.403348   3.576885   4.049424   2.053698
    49  H    3.580414   2.655920   2.311017   3.436500   2.063731
                   46         47         48         49
    46  O    0.000000
    47  N    2.269401   0.000000
    48  H    2.490673   1.016650   0.000000
    49  H    3.199410   1.014288   1.740294   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.183240    1.295351    1.669570
      2          6           0        4.706717    1.995817    0.367013
      3          6           0        3.511178    1.322827   -0.245995
      4          6           0        2.155027    1.596523   -0.160137
      5          7           0        3.591921    0.153102   -1.017479
      6          6           0        2.338291   -0.253812   -1.370586
      7          7           0        1.436583    0.606096   -0.858534
      8          6           0        0.785889   -5.618349    0.545883
      9          6           0        0.141258   -4.511520    1.424333
     10          6           0       -0.357639   -3.331868    0.635979
     11          6           0        0.088088   -2.022322    0.547787
     12          7           0       -1.456195   -3.396357   -0.237323
     13          6           0       -1.657738   -2.176935   -0.812830
     14          7           0       -0.726022   -1.314983   -0.355945
     15          1           0        4.392772    1.292771    2.429016
     16          1           0        6.046377    1.828521    2.081527
     17          1           0        5.490135    0.257949    1.486286
     18          1           0        4.445939    3.036397    0.588711
     19          1           0        5.530754    2.029225   -0.358357
     20          1           0        1.671721    2.411978    0.353637
     21          1           0        4.454910   -0.309648   -1.284753
     22          1           0        2.122467   -1.125275   -1.967212
     23          1           0        0.070108   -6.049287   -0.165905
     24          1           0        1.640519   -5.230315   -0.020392
     25          1           0        1.144138   -6.432977    1.183750
     26          1           0        0.875861   -4.149709    2.152090
     27          1           0       -0.684803   -4.942018    2.007320
     28          1           0        0.909112   -1.558875    1.068446
     29          1           0       -2.011305   -4.226952   -0.416310
     30          1           0       -2.438970   -1.951688   -1.520581
     31          8           0       -0.501041    2.225956   -2.068897
     32          1           0       -1.344570    2.631340   -2.347977
     33          1           0        0.282653    2.627548   -2.489260
     34         29           0       -0.536159    0.549144   -0.967437
     35          6           0       -1.493578    2.829665    3.073988
     36          1           0       -2.346103    2.976633    3.747911
     37          1           0       -0.927517    1.960026    3.433133
     38          1           0       -0.851358    3.713045    3.162095
     39          6           0       -1.960785    2.640423    1.616714
     40          1           0       -1.085133    2.529394    0.957856
     41          1           0       -2.496460    3.538395    1.280618
     42          6           0       -2.887844    1.396261    1.465615
     43          1           0       -3.760301    1.510692    2.118279
     44          1           0       -2.348450    0.498882    1.798214
     45          6           0       -3.326834    1.177602    0.032467
     46          8           0       -2.481687    0.909121   -0.915574
     47          7           0       -4.626526    1.294807   -0.282253
     48          1           0       -4.936850    1.171348   -1.242479
     49          1           0       -5.325144    1.520158    0.417697
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2172530      0.1888332      0.1284155
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.0093320142 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50559.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000053   -0.000033    0.000039 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140464     A.U. after   11 cycles
            NFock= 11  Conv=0.46D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50559.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005650    0.000002650    0.000007047
      3        6           0.000002525   -0.000004214    0.000012217
      4        6           0.000003304    0.000011109   -0.000011530
      5        7           0.000004811    0.000010781   -0.000006444
      6        6           0.000000756   -0.000006865   -0.000036015
      7        7          -0.000022700   -0.000012450    0.000034049
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005534   -0.000006757    0.000000522
     10        6          -0.000020387    0.000019642   -0.000001772
     11        6           0.000002995   -0.000013890    0.000024814
     12        7          -0.000002124   -0.000004754   -0.000004169
     13        6           0.000008540    0.000021803   -0.000022895
     14        7           0.000007470   -0.000062678    0.000022292
     15        1          -0.000000147    0.000002207   -0.000000400
     16        1          -0.000001590    0.000002503    0.000002098
     17        1          -0.000001422    0.000001189    0.000003223
     18        1           0.000001204   -0.000002990    0.000000843
     19        1          -0.000001782   -0.000003788   -0.000004643
     20        1           0.000000904    0.000000852    0.000005659
     21        1           0.000001958    0.000001038    0.000001072
     22        1           0.000002431    0.000000852    0.000006980
     23        1           0.000000486   -0.000000024    0.000001799
     24        1           0.000000062   -0.000002780    0.000001711
     25        1           0.000000481    0.000000201    0.000000486
     26        1           0.000002550    0.000004006   -0.000001112
     27        1          -0.000003491   -0.000000877   -0.000000827
     28        1          -0.000000094    0.000002140   -0.000004347
     29        1          -0.000002343    0.000000439    0.000000235
     30        1          -0.000002890   -0.000004860    0.000002910
     31        8           0.000034612   -0.000022357    0.000000989
     32        1          -0.000016021    0.000004523   -0.000001566
     33        1          -0.000007679   -0.000008323    0.000003118
     34       29          -0.000019058    0.000072952   -0.000023260
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000002395    0.000000898   -0.000000952
     37        1           0.000002879   -0.000001110    0.000000762
     38        1           0.000001821   -0.000003225   -0.000001809
     39        6          -0.000000857    0.000006579   -0.000006628
     40        1           0.000001001   -0.000004437    0.000000636
     41        1           0.000001613   -0.000000652    0.000001231
     42        6          -0.000000268    0.000003215    0.000001006
     43        1          -0.000002855    0.000001935   -0.000002026
     44        1           0.000003160   -0.000000869    0.000001299
     45        6          -0.000001130   -0.000030996   -0.000007843
     46        8           0.000006948    0.000021835    0.000001259
     47        7           0.000010199    0.000003173    0.000007534
     48        1          -0.000001072    0.000003026   -0.000000463
     49        1          -0.000000216   -0.000000429   -0.000000800
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000072952 RMS     0.000012162

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000029198 RMS     0.000005605
 Search for a local minimum.
 Step number  25 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
                                                     25
 DE= -5.91D-07 DEPred=-2.61D-07 R= 2.26D+00
 Trust test= 2.26D+00 RLast= 1.26D-02 DXMaxT set to 3.75D-01
 ITU=  0 -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00105   0.00170   0.00229   0.00232   0.00233
     Eigenvalues ---    0.00282   0.00332   0.00522   0.00605   0.00681
     Eigenvalues ---    0.00929   0.01232   0.01398   0.01519   0.01691
     Eigenvalues ---    0.01836   0.01905   0.01927   0.01964   0.02040
     Eigenvalues ---    0.02146   0.02243   0.02275   0.02390   0.02431
     Eigenvalues ---    0.02719   0.03265   0.03567   0.03788   0.04015
     Eigenvalues ---    0.04089   0.04298   0.04604   0.04770   0.04955
     Eigenvalues ---    0.04985   0.05297   0.05319   0.05327   0.05350
     Eigenvalues ---    0.05353   0.05442   0.05474   0.05554   0.05569
     Eigenvalues ---    0.05772   0.07287   0.08241   0.09260   0.09455
     Eigenvalues ---    0.09625   0.11847   0.12158   0.12260   0.12661
     Eigenvalues ---    0.12941   0.13036   0.13227   0.14186   0.15539
     Eigenvalues ---    0.15914   0.15925   0.15985   0.15992   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16033   0.16036   0.16055
     Eigenvalues ---    0.16095   0.16139   0.16175   0.16264   0.18089
     Eigenvalues ---    0.21469   0.21590   0.22080   0.22411   0.23026
     Eigenvalues ---    0.23111   0.23623   0.24254   0.24437   0.24996
     Eigenvalues ---    0.25387   0.25961   0.27230   0.27462   0.27737
     Eigenvalues ---    0.28449   0.30338   0.31812   0.32423   0.32855
     Eigenvalues ---    0.33498   0.33638   0.33839   0.33862   0.33908
     Eigenvalues ---    0.33946   0.33962   0.33977   0.34001   0.34057
     Eigenvalues ---    0.34115   0.34166   0.34185   0.34192   0.34237
     Eigenvalues ---    0.34271   0.36179   0.36289   0.36360   0.36407
     Eigenvalues ---    0.39604   0.40262   0.42683   0.42917   0.44940
     Eigenvalues ---    0.45092   0.45146   0.45179   0.45400   0.45654
     Eigenvalues ---    0.50203   0.50924   0.51473   0.51714   0.53400
     Eigenvalues ---    0.53886   0.56368   0.692481000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-2.56630657D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.72856   -0.87248   -0.04598    0.30941   -0.11952
 Iteration  1 RMS(Cart)=  0.00176009 RMS(Int)=  0.00000065
 Iteration  2 RMS(Cart)=  0.00000116 RMS(Int)=  0.00000026
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00001   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00001   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216  -0.00001   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043  -0.00001   0.00000   0.00000   0.00000   4.72043
    R1        2.93631  -0.00001  -0.00002  -0.00001  -0.00003   2.93628
    R2        2.07147   0.00000   0.00000  -0.00001  -0.00001   2.07147
    R3        2.06921   0.00000   0.00000   0.00000   0.00001   2.06922
    R4        2.07352   0.00000   0.00000  -0.00001  -0.00001   2.07352
    R5        2.83963  -0.00001   0.00002  -0.00002   0.00001   2.83964
    R6        2.07006   0.00000   0.00001  -0.00001   0.00000   2.07006
    R7        2.07553   0.00000   0.00000   0.00000   0.00000   2.07553
    R8        2.61945  -0.00001  -0.00001   0.00001  -0.00001   2.61945
    R9        2.65233   0.00001   0.00002   0.00001   0.00003   2.65236
   R10        2.66235  -0.00001   0.00001  -0.00003  -0.00002   2.66233
   R11        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R12        2.57853   0.00000   0.00001   0.00000   0.00000   2.57853
   R13        1.91816   0.00000   0.00000   0.00000   0.00000   1.91816
   R14        2.54568   0.00001  -0.00002   0.00002   0.00000   2.54567
   R15        2.03704   0.00000   0.00000   0.00000   0.00000   2.03705
   R16        3.73517   0.00000   0.00011  -0.00004   0.00007   3.73524
   R17        2.93504   0.00000   0.00003  -0.00005  -0.00001   2.93503
   R18        2.07414   0.00000   0.00000   0.00000   0.00000   2.07413
   R19        2.07150   0.00000   0.00000  -0.00001  -0.00001   2.07148
   R20        2.06909   0.00000   0.00000   0.00000   0.00000   2.06908
   R21        2.84212   0.00000   0.00000   0.00001   0.00001   2.84213
   R22        2.07025   0.00000  -0.00001   0.00000  -0.00001   2.07024
   R23        2.07662   0.00000   0.00002  -0.00002   0.00000   2.07662
   R24        2.61941  -0.00001   0.00003  -0.00003  -0.00001   2.61940
   R25        2.65481   0.00001  -0.00002   0.00003   0.00000   2.65481
   R26        2.65897   0.00001   0.00001   0.00003   0.00004   2.65901
   R27        2.03525   0.00000   0.00000   0.00000   0.00000   2.03525
   R28        2.57642  -0.00001   0.00001  -0.00002  -0.00001   2.57641
   R29        1.91793   0.00000   0.00000  -0.00001  -0.00001   1.91792
   R30        2.54924  -0.00001  -0.00001  -0.00001  -0.00003   2.54921
   R31        2.03703   0.00000   0.00000   0.00000   0.00000   2.03703
   R32        3.72470   0.00000  -0.00013   0.00004  -0.00009   3.72460
   R33        1.84552   0.00000  -0.00001   0.00000  -0.00001   1.84551
   R34        1.84397   0.00000  -0.00002   0.00000  -0.00002   1.84394
   R35        3.79178   0.00000   0.00008  -0.00005   0.00002   3.79181
   R36        3.74020   0.00000   0.00017   0.00001   0.00018   3.74038
   R37        2.07231   0.00000   0.00000  -0.00001  -0.00001   2.07230
   R38        2.07499   0.00000   0.00000   0.00000   0.00000   2.07499
   R39        2.07058   0.00000  -0.00001   0.00000  -0.00001   2.07057
   R40        2.91394   0.00001   0.00004   0.00001   0.00006   2.91400
   R41        2.08144   0.00000   0.00002  -0.00001   0.00001   2.08145
   R42        2.07548   0.00000   0.00000  -0.00001   0.00000   2.07548
   R43        2.94592   0.00001  -0.00012   0.00002  -0.00010   2.94581
   R44        2.07030   0.00000  -0.00001   0.00000  -0.00001   2.07029
   R45        2.07600   0.00000   0.00002   0.00000   0.00002   2.07602
   R46        2.86244   0.00000   0.00006   0.00001   0.00007   2.86251
   R47        2.45311   0.00001  -0.00004   0.00003  -0.00002   2.45309
   R48        2.53673   0.00000   0.00004  -0.00001   0.00004   2.53677
   R49        1.92119   0.00000   0.00001  -0.00001   0.00000   1.92119
   R50        1.91673   0.00000  -0.00001   0.00000   0.00000   1.91672
    A1        1.93980   0.00000   0.00001   0.00000   0.00001   1.93981
    A2        1.91519   0.00000  -0.00003   0.00003   0.00000   1.91519
    A3        1.95191   0.00000   0.00005  -0.00002   0.00004   1.95195
    A4        1.88486   0.00000  -0.00001   0.00000  -0.00001   1.88485
    A5        1.89145   0.00000   0.00000  -0.00001  -0.00001   1.89144
    A6        1.87835   0.00000  -0.00002   0.00000  -0.00002   1.87833
    A7        1.96500   0.00001   0.00008   0.00002   0.00009   1.96510
    A8        1.90877   0.00000  -0.00003  -0.00002  -0.00005   1.90873
    A9        1.91480   0.00000   0.00002   0.00003   0.00004   1.91484
   A10        1.89505   0.00000   0.00000  -0.00004  -0.00004   1.89501
   A11        1.91891   0.00000  -0.00005   0.00001  -0.00004   1.91886
   A12        1.85811   0.00000  -0.00002   0.00000  -0.00002   1.85809
   A13        2.29788  -0.00001   0.00008  -0.00006   0.00002   2.29790
   A14        2.15522   0.00001  -0.00005   0.00003  -0.00002   2.15519
   A15        1.82852   0.00000  -0.00002   0.00003   0.00001   1.82853
   A16        1.90646   0.00000   0.00002  -0.00002   0.00000   1.90646
   A17        2.23623   0.00000   0.00000   0.00000  -0.00001   2.23622
   A18        2.14042   0.00000  -0.00001   0.00002   0.00001   2.14043
   A19        1.91551  -0.00001   0.00001  -0.00004  -0.00003   1.91548
   A20        2.18167   0.00001  -0.00002   0.00003   0.00001   2.18168
   A21        2.18587   0.00000   0.00001   0.00001   0.00002   2.18589
   A22        1.90313   0.00000  -0.00001   0.00002   0.00001   1.90314
   A23        2.17519   0.00000   0.00002  -0.00003  -0.00001   2.17519
   A24        2.20486   0.00000  -0.00002   0.00001  -0.00001   2.20485
   A25        1.87113   0.00000   0.00000   0.00001   0.00000   1.87113
   A26        2.16100   0.00003   0.00009   0.00007   0.00016   2.16116
   A27        2.25072  -0.00003  -0.00009  -0.00007  -0.00016   2.25056
   A28        1.95618   0.00000   0.00002   0.00001   0.00003   1.95621
   A29        1.94282   0.00000   0.00005  -0.00004   0.00001   1.94283
   A30        1.91400   0.00000  -0.00002   0.00001  -0.00001   1.91399
   A31        1.88852   0.00000   0.00000   0.00001   0.00001   1.88854
   A32        1.87451   0.00000  -0.00003   0.00000  -0.00004   1.87447
   A33        1.88517   0.00000  -0.00002   0.00002   0.00000   1.88518
   A34        1.98249   0.00000   0.00001   0.00005   0.00006   1.98255
   A35        1.91003   0.00000   0.00000   0.00000   0.00000   1.91003
   A36        1.91015   0.00000   0.00002  -0.00005  -0.00004   1.91011
   A37        1.88767   0.00000  -0.00002   0.00004   0.00002   1.88769
   A38        1.91346   0.00000   0.00000  -0.00004  -0.00004   1.91343
   A39        1.85565   0.00000  -0.00001   0.00001   0.00000   1.85565
   A40        2.30191   0.00002   0.00007   0.00003   0.00010   2.30201
   A41        2.15224  -0.00001  -0.00010   0.00001  -0.00009   2.15215
   A42        1.82892   0.00000   0.00003  -0.00004  -0.00001   1.82891
   A43        1.90683   0.00000  -0.00002   0.00000  -0.00002   1.90681
   A44        2.24070   0.00000   0.00005  -0.00001   0.00004   2.24073
   A45        2.13560   0.00000  -0.00002   0.00001  -0.00001   2.13558
   A46        1.91446   0.00001  -0.00003   0.00007   0.00004   1.91449
   A47        2.18326   0.00000   0.00003  -0.00004  -0.00001   2.18326
   A48        2.18544   0.00000   0.00000  -0.00003  -0.00003   2.18541
   A49        1.90331  -0.00001   0.00003  -0.00006  -0.00003   1.90328
   A50        2.17874   0.00000  -0.00002   0.00005   0.00003   2.17876
   A51        2.20113   0.00000   0.00000   0.00001   0.00001   2.20114
   A52        1.87123   0.00001   0.00000   0.00004   0.00003   1.87126
   A53        2.23823   0.00000   0.00001   0.00003   0.00004   2.23827
   A54        2.17215  -0.00001  -0.00001  -0.00008  -0.00009   2.17206
   A55        1.98205  -0.00001   0.00003  -0.00003  -0.00001   1.98204
   A56        2.08132   0.00001  -0.00025  -0.00002  -0.00027   2.08105
   A57        2.20740   0.00000   0.00044   0.00010   0.00054   2.20794
   A58        1.67730   0.00001   0.00007  -0.00001   0.00006   1.67735
   A59        1.55949  -0.00001   0.00003   0.00010   0.00013   1.55962
   A60        2.91477   0.00001   0.00010   0.00022   0.00032   2.91509
   A61        2.86630   0.00001  -0.00008   0.00004  -0.00004   2.86626
   A62        1.64005  -0.00001  -0.00010  -0.00016  -0.00025   1.63979
   A63        1.45010   0.00001  -0.00002   0.00001  -0.00001   1.45009
   A64        1.88169   0.00000   0.00003  -0.00002   0.00000   1.88169
   A65        1.87360   0.00000   0.00004  -0.00002   0.00002   1.87362
   A66        1.94087   0.00000  -0.00004  -0.00002  -0.00006   1.94081
   A67        1.88605   0.00000   0.00002   0.00001   0.00003   1.88609
   A68        1.94777   0.00000  -0.00003   0.00002  -0.00001   1.94776
   A69        1.93107   0.00000  -0.00001   0.00003   0.00002   1.93109
   A70        1.91432   0.00000  -0.00009  -0.00001  -0.00010   1.91422
   A71        1.91414   0.00000  -0.00005   0.00002  -0.00003   1.91411
   A72        1.94951   0.00001   0.00001   0.00002   0.00004   1.94955
   A73        1.86201   0.00000   0.00003  -0.00004  -0.00001   1.86200
   A74        1.91171   0.00000   0.00001   0.00004   0.00006   1.91176
   A75        1.91009   0.00000   0.00008  -0.00004   0.00004   1.91012
   A76        1.90973   0.00000   0.00005  -0.00002   0.00004   1.90976
   A77        1.90774   0.00000   0.00001   0.00001   0.00001   1.90775
   A78        1.95979  -0.00001   0.00005   0.00008   0.00013   1.95992
   A79        1.87126   0.00000  -0.00007  -0.00001  -0.00008   1.87119
   A80        1.92616   0.00000  -0.00007   0.00000  -0.00006   1.92610
   A81        1.88686   0.00000   0.00001  -0.00006  -0.00005   1.88681
   A82        2.13193  -0.00002   0.00010  -0.00005   0.00005   2.13199
   A83        2.08267   0.00001  -0.00007   0.00002  -0.00005   2.08262
   A84        2.06824   0.00001  -0.00003   0.00003   0.00000   2.06824
   A85        2.10177   0.00000  -0.00006   0.00000  -0.00006   2.10171
   A86        2.12290   0.00000   0.00005   0.00000   0.00005   2.12295
   A87        2.05842   0.00000   0.00001   0.00000   0.00001   2.05842
   A88        2.74277   0.00001   0.00007   0.00000   0.00007   2.74284
   A89        2.38670   0.00000  -0.00014  -0.00007  -0.00020   2.38650
    D1       -1.04705   0.00000   0.00008  -0.00001   0.00007  -1.04698
    D2        1.06120   0.00000   0.00012  -0.00006   0.00005   1.06125
    D3        3.09314   0.00000   0.00009  -0.00006   0.00003   3.09317
    D4       -3.13062   0.00000   0.00011  -0.00003   0.00008  -3.13054
    D5       -1.02236   0.00000   0.00014  -0.00008   0.00006  -1.02230
    D6        1.00958   0.00000   0.00011  -0.00007   0.00004   1.00962
    D7        1.06945   0.00000   0.00012  -0.00004   0.00008   1.06953
    D8       -3.10548   0.00000   0.00016  -0.00009   0.00006  -3.10542
    D9       -1.07354   0.00000   0.00013  -0.00008   0.00004  -1.07350
   D10        1.68971   0.00000  -0.00002  -0.00010  -0.00012   1.68959
   D11       -1.38208   0.00000  -0.00021  -0.00014  -0.00035  -1.38243
   D12       -0.42640   0.00000  -0.00003  -0.00006  -0.00010  -0.42649
   D13        2.78500   0.00000  -0.00023  -0.00010  -0.00033   2.78467
   D14       -2.45280   0.00001   0.00001  -0.00004  -0.00003  -2.45283
   D15        0.75860   0.00000  -0.00018  -0.00008  -0.00026   0.75834
   D16       -3.07482   0.00000  -0.00028   0.00005  -0.00022  -3.07504
   D17        0.05415   0.00000  -0.00003  -0.00011  -0.00014   0.05401
   D18        0.00658   0.00000  -0.00011   0.00009  -0.00003   0.00655
   D19        3.13554   0.00000   0.00013  -0.00008   0.00006   3.13560
   D20        3.08379   0.00000   0.00029  -0.00004   0.00025   3.08404
   D21       -0.07481   0.00000   0.00028   0.00003   0.00031  -0.07450
   D22       -0.00388   0.00000   0.00014  -0.00007   0.00007  -0.00381
   D23        3.12070   0.00000   0.00013   0.00000   0.00013   3.12083
   D24       -0.00702   0.00000   0.00005  -0.00008  -0.00003  -0.00705
   D25        3.10886   0.00000  -0.00003   0.00003   0.00000   3.10886
   D26       -3.13681   0.00000  -0.00018   0.00008  -0.00010  -3.13692
   D27       -0.02094   0.00000  -0.00026   0.00019  -0.00008  -0.02101
   D28       -0.00039   0.00000  -0.00012   0.00003  -0.00009  -0.00048
   D29        3.13820   0.00000   0.00004   0.00009   0.00014   3.13834
   D30       -3.12491   0.00000  -0.00010  -0.00005  -0.00015  -3.12506
   D31        0.01368   0.00000   0.00006   0.00002   0.00008   0.01375
   D32        0.00447   0.00000   0.00004   0.00003   0.00007   0.00454
   D33       -3.10965   0.00000   0.00012  -0.00009   0.00004  -3.10961
   D34       -3.13405   0.00000  -0.00012  -0.00004  -0.00016  -3.13421
   D35        0.03501  -0.00001  -0.00004  -0.00016  -0.00020   0.03482
   D36       -2.22246   0.00001   0.00075   0.00067   0.00142  -2.22104
   D37        1.17800   0.00001   0.00079   0.00060   0.00139   1.17939
   D38        0.23136   0.00000   0.00105   0.00071   0.00176   0.23311
   D39        0.88755   0.00002   0.00065   0.00081   0.00146   0.88900
   D40       -1.99518   0.00001   0.00070   0.00073   0.00143  -1.99376
   D41       -2.94182   0.00001   0.00095   0.00084   0.00179  -2.94003
   D42       -1.08205   0.00000  -0.00020  -0.00006  -0.00026  -1.08231
   D43        3.08975   0.00000  -0.00018  -0.00014  -0.00032   3.08943
   D44        1.06269   0.00000  -0.00018  -0.00011  -0.00030   1.06239
   D45        1.03581   0.00000  -0.00015  -0.00007  -0.00022   1.03559
   D46       -1.07558   0.00000  -0.00013  -0.00015  -0.00028  -1.07586
   D47       -3.10264   0.00000  -0.00013  -0.00012  -0.00026  -3.10289
   D48        3.12090   0.00000  -0.00016  -0.00006  -0.00022   3.12068
   D49        1.00952   0.00000  -0.00014  -0.00014  -0.00028   1.00924
   D50       -1.01754   0.00000  -0.00014  -0.00012  -0.00026  -1.01780
   D51       -1.92499   0.00000  -0.00087  -0.00102  -0.00189  -1.92688
   D52        1.19717   0.00000  -0.00076  -0.00096  -0.00172   1.19545
   D53        0.19890   0.00000  -0.00088  -0.00096  -0.00184   0.19705
   D54       -2.96212   0.00000  -0.00077  -0.00091  -0.00167  -2.96379
   D55        2.21527   0.00000  -0.00090  -0.00095  -0.00185   2.21342
   D56       -0.94574   0.00000  -0.00079  -0.00090  -0.00168  -0.94743
   D57        3.12696   0.00000   0.00008   0.00003   0.00012   3.12708
   D58       -0.02669   0.00000   0.00043   0.00008   0.00051  -0.02618
   D59        0.00216   0.00000  -0.00002  -0.00002  -0.00003   0.00212
   D60        3.13169   0.00000   0.00033   0.00003   0.00036   3.13205
   D61       -3.13204   0.00000  -0.00005  -0.00004  -0.00009  -3.13212
   D62        0.00336   0.00000   0.00006  -0.00015  -0.00009   0.00327
   D63       -0.00540   0.00000   0.00004   0.00001   0.00005  -0.00535
   D64        3.12999   0.00000   0.00015  -0.00010   0.00004   3.13004
   D65        0.00182   0.00000  -0.00002   0.00002   0.00000   0.00182
   D66       -3.08093   0.00001   0.00009   0.00022   0.00031  -3.08061
   D67       -3.12858   0.00000  -0.00033  -0.00003  -0.00036  -3.12895
   D68        0.07186   0.00000  -0.00023   0.00017  -0.00005   0.07181
   D69        0.00677   0.00000  -0.00005   0.00000  -0.00005   0.00672
   D70       -3.13758   0.00000   0.00017  -0.00007   0.00010  -3.13748
   D71       -3.12862   0.00000  -0.00016   0.00011  -0.00004  -3.12866
   D72        0.01022   0.00000   0.00006   0.00004   0.00011   0.01033
   D73       -0.00523   0.00000   0.00004  -0.00001   0.00003  -0.00520
   D74        3.08031   0.00000  -0.00006  -0.00020  -0.00026   3.08005
   D75        3.13917   0.00000  -0.00018   0.00006  -0.00013   3.13904
   D76       -0.05848  -0.00001  -0.00029  -0.00013  -0.00042  -0.05890
   D77        0.55397   0.00000   0.00047  -0.00034   0.00012   0.55409
   D78        2.46813   0.00001   0.00073   0.00006   0.00079   2.46892
   D79       -2.44402   0.00000   0.00035  -0.00049  -0.00014  -2.44416
   D80       -2.51943   0.00001   0.00059  -0.00012   0.00048  -2.51896
   D81       -0.60528   0.00001   0.00085   0.00029   0.00114  -0.60413
   D82        0.76576   0.00001   0.00047  -0.00026   0.00022   0.76597
   D83       -3.09223   0.00000   0.00055  -0.00011   0.00044  -3.09179
   D84        1.26146   0.00000   0.00029  -0.00050  -0.00022   1.26125
   D85       -0.13550   0.00001   0.00067   0.00008   0.00075  -0.13476
   D86        0.22947  -0.00001  -0.00098  -0.00046  -0.00144   0.22803
   D87       -1.70002  -0.00001  -0.00125  -0.00085  -0.00210  -1.70212
   D88       -3.09699   0.00000  -0.00087  -0.00026  -0.00113  -3.09813
   D89       -0.38129   0.00001   0.00037   0.00042   0.00079  -0.38050
   D90        2.78596   0.00001   0.00071   0.00082   0.00154   2.78750
   D91        1.44059   0.00000   0.00047   0.00009   0.00056   1.44116
   D92       -1.67534   0.00000   0.00082   0.00050   0.00131  -1.67403
   D93       -1.97479   0.00001   0.00039   0.00011   0.00050  -1.97428
   D94        1.19247   0.00000   0.00073   0.00052   0.00125   1.19372
   D95        3.10825   0.00000   0.00005   0.00009   0.00014   3.10839
   D96        1.06877   0.00000   0.00010   0.00013   0.00023   1.06900
   D97       -1.05200   0.00000   0.00002   0.00016   0.00017  -1.05182
   D98       -1.07302   0.00000   0.00003   0.00007   0.00010  -1.07292
   D99       -3.11250   0.00000   0.00008   0.00010   0.00018  -3.11232
   D100       1.04991   0.00000   0.00000   0.00013   0.00013   1.05004
   D101       1.02773   0.00000   0.00003   0.00011   0.00015   1.02788
   D102      -1.01175   0.00000   0.00008   0.00015   0.00023  -1.01152
   D103      -3.13252   0.00000   0.00000   0.00018   0.00018  -3.13234
   D104       1.02154   0.00000  -0.00011   0.00024   0.00013   1.02167
   D105      -1.02276   0.00000  -0.00006   0.00026   0.00020  -1.02256
   D106      -3.11660   0.00000  -0.00012   0.00029   0.00017  -3.11643
   D107      -3.13720   0.00000  -0.00020   0.00027   0.00007  -3.13713
   D108       1.10169   0.00000  -0.00015   0.00029   0.00014   1.10182
   D109      -0.99215   0.00000  -0.00021   0.00032   0.00011  -0.99205
   D110      -1.10157   0.00000  -0.00012   0.00023   0.00012  -1.10146
   D111       3.13731   0.00000  -0.00007   0.00025   0.00018   3.13749
   D112       1.04347   0.00000  -0.00012   0.00027   0.00015   1.04362
   D113       1.10315   0.00000  -0.00131  -0.00039  -0.00171   1.10145
   D114      -2.01003   0.00000  -0.00138  -0.00056  -0.00194  -2.01197
   D115      -3.04427   0.00000  -0.00125  -0.00036  -0.00161  -3.04589
   D116       0.12573   0.00000  -0.00132  -0.00052  -0.00184   0.12388
   D117      -1.00278   0.00000  -0.00136  -0.00041  -0.00177  -1.00455
   D118       2.16722   0.00000  -0.00143  -0.00057  -0.00200   2.16522
   D119       3.11849   0.00000   0.00004   0.00015   0.00019   3.11868
   D120      -0.00767   0.00000   0.00016   0.00012   0.00029  -0.00739
   D121       0.00426   0.00000  -0.00003   0.00000  -0.00003   0.00422
   D122      -3.12190   0.00000   0.00009  -0.00003   0.00006  -3.12184
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.006825     0.001800     NO 
 RMS     Displacement     0.001760     0.001200     NO 
 Predicted change in Energy=-9.854131D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.152246    2.794029    0.363922
      3          6           0       -2.905656    2.078708   -0.074657
      4          6           0       -2.583327    0.731239   -0.117652
      5          7           0       -1.735508    2.739575   -0.479643
      6          6           0       -0.758572    1.825228   -0.746896
      7          7           0       -1.244364    0.587349   -0.531555
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.210214    1.127004    3.066597
     10          6           0        2.588826    0.322874    1.957884
     11          6           0        1.279518    0.211861    1.516593
     12          7           0        3.327963   -0.509201    1.100578
     13          6           0        2.492951   -1.093633    0.195042
     14          7           0        1.232462   -0.669296    0.420581
     15          1           0       -3.904723    2.479566    2.528289
     16          1           0       -4.995888    3.809712    2.101404
     17          1           0       -3.246316    4.030056    1.957117
     18          1           0       -4.999887    2.106268    0.271992
     19          1           0       -4.359028    3.634889   -0.311733
     20          1           0       -3.210227   -0.111298    0.126558
     21          1           0       -1.637974    3.745495   -0.574171
     22          1           0        0.236824    2.071743   -1.079177
     23          1           0        4.966879    1.921575    1.979634
     24          1           0        3.546797    2.989205    1.939401
     25          1           0        4.512272    2.840540    3.418756
     26          1           0        2.403782    1.534700    3.685969
     27          1           0        3.796218    0.464939    3.719165
     28          1           0        0.397809    0.687079    1.912457
     29          1           0        4.332226   -0.648765    1.145757
     30          1           0        2.803707   -1.781220   -0.574781
     31          8           0       -1.529109   -1.628574   -2.220672
     32          1           0       -1.452393   -2.510663   -2.632719
     33          1           0       -2.113503   -1.019096   -2.709705
     34         29           0       -0.322532   -1.154002   -0.689283
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.804905   -4.484012    3.071038
     37          1           0       -2.450709   -2.746786    3.110248
     38          1           0       -3.943142   -3.339970    2.353171
     39          6           0       -2.158544   -3.674701    1.139549
     40          1           0       -2.276315   -2.738380    0.571539
     41          1           0       -2.629172   -4.467174    0.542260
     42          6           0       -0.642160   -3.989686    1.316747
     43          1           0       -0.527232   -4.923567    1.877898
     44          1           0       -0.172843   -3.193629    1.910817
     45          6           0        0.085058   -4.078675   -0.009066
     46          8           0        0.186387   -3.062908   -0.810980
     47          7           0        0.617809   -5.250679   -0.389358
     48          1           0        1.092095   -5.334148   -1.284716
     49          1           0        0.551432   -6.078955    0.192300
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553812   0.000000
     3  C    2.542892   1.502671   0.000000
     4  C    3.550904   2.636005   1.386152   0.000000
     5  N    3.325502   2.560311   1.403569   2.209807   0.000000
     6  C    4.442839   3.699935   2.264096   2.218668   1.364499
     7  N    4.572247   3.758603   2.278771   1.408844   2.208165
     8  C    8.270346   8.566889   7.499925   7.377961   6.607320
     9  C    7.692641   8.018057   6.940972   6.622778   6.295743
    10  C    7.291136   7.354547   6.115841   5.588002   5.521037
    11  C    6.181716   6.123749   4.851070   4.226355   4.411880
    12  N    8.349251   8.210209   6.851019   6.161666   6.220160
    13  C    8.062593   7.700720   6.267492   5.403382   5.747048
    14  N    6.769667   6.402570   4.992074   4.100175   4.608650
    15  H    1.096174   2.201054   2.816762   3.435657   3.717627
    16  H    1.094985   2.182244   3.478604   4.496850   4.293842
    17  H    1.097258   2.210598   2.837590   3.953027   3.144151
    18  H    2.177820   1.095428   2.122906   2.807542   3.409136
    19  H    2.184469   1.098324   2.142474   3.409100   2.777163
    20  H    3.912656   3.063440   2.220220   1.078199   3.266459
    21  H    3.440388   2.847256   2.152838   3.191839   1.015048
    22  H    5.334544   4.676342   3.299136   3.267221   2.166919
    23  H    9.135991   9.302158   8.137667   7.925977   7.186039
    24  H    7.616345   7.861011   6.820528   6.848963   5.815225
    25  H    8.733230   9.187385   8.234682   8.203832   7.364949
    26  H    6.957325   7.456770   6.529042   6.323317   5.994812
    27  H    8.568086   8.936464   7.868447   7.449206   7.307801
    28  H    5.173536   5.247876   4.098553   3.607002   3.806038
    29  H    9.304989   9.189688   7.830419   7.164180   7.137238
    30  H    8.877363   8.378505   6.909847   5.961673   6.407114
    31  O    6.868140   5.755032   4.499355   3.332084   4.706857
    32  H    7.781928   6.663995   5.451420   4.256114   5.681628
    33  H    6.565463   5.305052   4.143352   3.162774   4.386760
    34  Cu   6.342379   5.600259   4.183385   2.998681   4.147336
    35  C    6.993311   6.815353   6.190562   5.027288   7.053661
    36  H    7.989861   7.881224   7.278382   6.116837   8.119801
    37  H    6.395221   6.413903   5.799654   4.746955   6.595376
    38  H    6.669506   6.451881   6.027669   4.952657   7.061116
    39  C    7.269879   6.813290   5.927410   4.601446   6.629004
    40  H    6.428219   5.845491   4.900813   3.550704   5.604057
    41  H    8.009643   7.421363   6.580699   5.240333   7.333496
    42  C    8.075208   7.697231   6.624562   5.302147   7.050205
    43  H    8.958338   8.659915   7.648609   6.339288   8.108124
    44  H    7.576320   7.353949   6.261622   5.032863   6.584765
    45  C    8.667808   8.082569   6.845586   5.501577   7.072796
    46  O    8.099160   7.382943   6.044760   4.748428   6.121461
    47  N   10.003120   9.382866   8.138412   6.790025   8.330091
    48  H   10.532513   9.812664   8.508625   7.187467   8.592351
    49  H   10.586235  10.044097   8.863983   7.503435   9.134992
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347112   0.000000
     8  C    5.906933   6.415320   0.000000
     9  C    5.548109   5.751625   1.553149   0.000000
    10  C    4.558286   4.578274   2.558126   1.503993   0.000000
    11  C    3.446759   3.271984   3.663911   2.639619   1.386127
    12  N    5.055937   4.977194   3.251485   2.560520   1.404865
    13  C    4.469833   4.161871   4.433665   3.700206   2.263470
    14  N    3.398510   2.936049   4.649904   3.760266   2.277591
    15  H    4.588383   4.474442   8.019135   7.262336   6.866065
    16  H    5.477758   5.602680   9.245864   8.687269   8.349043
    17  H    4.285070   4.696119   7.586222   7.165574   6.913182
    18  H    4.371026   4.129983   9.397270   8.727803   7.975669
    19  H    4.053088   4.363136   9.046558   8.660025   8.024542
    20  H    3.244021   2.187656   8.081066   7.169330   6.096825
    21  H    2.119105   3.182865   6.710602   6.604287   5.999289
    22  H    1.077958   2.167310   5.322551   5.188547   4.220686
    23  H    6.342242   6.831234   1.097584   2.213301   2.865564
    24  H    5.206461   5.901674   1.096182   2.202646   2.833261
    25  H    6.794506   7.336258   1.094912   2.180728   3.488902
    26  H    5.452998   5.656319   2.178267   1.095522   2.118736
    27  H    6.522438   6.594776   2.180826   1.098898   2.140115
    28  H    3.115247   2.946162   4.096133   3.071677   2.221545
    29  H    5.968166   5.953126   3.267376   2.846382   2.154780
    30  H    5.072073   4.690294   5.301690   4.677889   3.299663
    31  O    3.833339   2.800806   8.368874   7.616404   6.182707
    32  H    4.778877   3.749113   8.998679   8.213083   6.740476
    33  H    3.711958   2.842605   8.802808   8.143302   6.760115
    34  Cu   3.011522   1.976602   6.487168   5.638255   4.202934
    35  C    6.628307   5.383307   9.108031   7.699433   6.722438
    36  H    7.653144   6.413476   9.692673   8.225886   7.310103
    37  H    6.216446   5.082760   8.288992   6.859607   6.012293
    38  H    6.814043   5.570357   9.828125   8.463648   7.499285
    39  C    5.980621   4.668339   8.768569   7.456103   6.260016
    40  H    4.986816   3.652699   8.368459   7.160204   5.912937
    41  H    6.689947   5.349671   9.754265   8.471455   7.223299
    42  C    6.171337   4.972738   7.971940   6.639524   5.426647
    43  H    7.244950   6.057222   8.601383   7.210473   6.102569
    44  H    5.709242   4.627000   6.987297   5.607921   4.471557
    45  C    6.009341   4.879769   7.959500   6.806277   5.432438
    46  O    4.979050   3.930586   7.444189   6.460225   4.990175
    47  N    7.217390   6.129476   8.817163   7.703184   6.360735
    48  H    7.414236   6.410181   9.055756   8.072598   6.690034
    49  H    8.066865   6.941791   9.396109   8.201010   6.946343
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211137   0.000000
    13  C    2.218836   1.363379   0.000000
    14  N    1.407086   2.208881   1.348986   0.000000
    15  H    5.748249   7.955051   7.690385   6.383449   0.000000
    16  H    7.257221   9.430863   9.152034   7.853599   1.772614
    17  H    5.937664   8.034903   7.892800   6.671155   1.778695
    18  H    6.675983   8.768143   8.147878   6.824076   2.535669
    19  H    6.844932   8.846352   8.340585   7.094156   3.099499
    20  H    4.711098   6.622309   5.787566   4.487237   3.600446
    21  H    5.036827   6.750389   6.408853   5.359040   4.045489
    22  H    3.359225   4.579055   4.090641   3.279308   5.507499
    23  H    4.090741   3.060630   4.289122   4.805115   8.906048
    24  H    3.610120   3.604214   4.563216   4.587765   7.492107
    25  H    4.580271   4.242323   5.472450   5.662610   8.471661
    26  H    2.778501   3.422848   4.370658   4.110030   6.483073
    27  H    3.353975   2.832880   4.067812   4.328971   8.048689
    28  H    1.077010   3.267421   3.241924   2.182222   4.701493
    29  H    3.193309   1.014920   2.117711   3.183526   8.918810
    30  H    3.266399   2.167880   1.077948   2.167010   8.531492
    31  O    5.024215   5.989562   4.722161   3.939887   6.713641
    32  H    5.665003   6.387109   5.056674   4.463376   7.586324
    33  H    5.557826   6.662417   5.446332   4.595273   6.548716
    34  Cu   3.049268   4.116490   2.951715   1.970975   6.032220
    35  C    5.693287   7.051521   6.339791   5.433261   6.118340
    36  H    6.414829   7.569274   6.916163   6.154455   7.070757
    37  H    5.020749   6.514492   5.972530   5.011588   5.455968
    38  H    6.371149   7.902608   7.150304   6.136308   5.822297
    39  C    5.202672   6.334325   5.402816   4.587842   6.546201
    40  H    4.716036   6.054507   5.058937   4.076201   5.805819
    41  H    6.174184   7.173892   6.143085   5.417647   7.336793
    42  C    4.624476   5.284164   4.412966   3.916926   7.345976
    43  H    5.455960   5.912138   5.159642   4.828987   8.163138
    44  H    3.723187   4.485341   3.802674   3.250837   6.818602
    45  C    4.707767   4.948625   3.840584   3.622844   8.084989
    46  O    4.163730   4.477162   3.195367   2.887975   7.655515
    47  N    5.823216   5.660959   4.597686   4.692853   9.419269
    48  H    6.216162   5.828280   4.704684   4.968761  10.028027
    49  H    6.469793   6.289376   5.350041   5.457136   9.927862
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769286   0.000000
    18  H    2.499697   3.100907   0.000000
    19  H    2.501877   2.557727   1.757304   0.000000
    20  H    4.739506   4.528031   2.853355   3.942811   0.000000
    21  H    4.293997   3.012500   3.834777   2.735916   4.223488
    22  H    6.365368   5.018600   5.408327   4.914698   4.254601
    23  H   10.140839   8.479551  10.113683   9.754914   8.627371
    24  H    8.583528   6.872415   8.752466   8.245398   7.652248
    25  H    9.647788   7.984174  10.046017   9.656475   8.898815
    26  H    7.902003   6.413996   8.172898   8.131914   6.848052
    27  H    9.544935   8.087778   9.588975   9.633522   7.894881
    28  H    6.235263   4.945416   5.817246   6.021968   4.104238
    29  H   10.382918   8.943376   9.769443   9.798564   7.629957
    30  H    9.962638   8.762660   8.759319   8.983774   6.280758
    31  O    7.763623   7.240360   5.675272   6.273478   3.261560
    32  H    8.655370   8.189369   6.506775   7.183545   4.057160
    33  H    7.400830   6.968244   5.195154   5.696685   3.173529
    34  Cu   7.366590   6.513556   5.781960   6.274498   3.176730
    35  C    7.670506   7.610166   6.439930   7.857367   4.191873
    36  H    8.632871   8.597967   7.488952   8.931685   5.287237
    37  H    7.105164   6.920136   6.173017   7.488485   4.052785
    38  H    7.231155   7.413482   5.925329   7.478191   3.989899
    39  C    8.061770   7.823999   6.499653   7.770358   3.850978
    40  H    7.253555   6.976565   5.565805   6.762871   2.823430
    41  H    8.748664   8.636296   6.993102   8.328573   4.414078
    42  C    8.966674   8.456238   7.565841   8.637199   4.801397
    43  H    9.812696   9.357727   8.485408   9.629346   5.781313
    44  H    8.505578   7.850478   7.353571   8.312192   4.680817
    45  C    9.617523   8.984179   8.011815   8.907333   5.159204
    46  O    9.086851   8.352004   7.402071   8.109903   4.596517
    47  N   10.945692  10.323248   9.280116  10.184706   6.429095
    48  H   11.495196  10.817561   9.741426  10.540639   6.912296
    49  H   11.497964  10.942102   9.890469  10.896120   7.054597
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563464   0.000000
    23  H    7.312502   5.634917   0.000000
    24  H    5.811357   4.572688   1.777100   0.000000
    25  H    7.388365   6.253152   1.766985   1.772776   0.000000
    26  H    6.274727   5.262199   3.103339   2.544124   2.494464
    27  H    7.663238   6.186695   2.553077   3.098659   2.499292
    28  H    4.436399   3.300467   4.733381   3.900851   4.882124
    29  H    7.609925   5.396648   2.775749   3.805469   4.168236
    30  H    7.090353   4.657104   4.991496   5.443367   6.342570
    31  O    5.621693   4.256040   8.511403   8.024644   9.395446
    32  H    6.588746   5.124977   9.062317   8.726095  10.041561
    33  H    5.242895   4.211406   8.987171   8.349830   9.816095
    34  Cu   5.074318   3.297017   6.675339   6.248828   7.497178
    35  C    8.014219   7.356843   9.579609   9.185613   9.814612
    36  H    9.076016   8.333926  10.130318   9.872877  10.359105
    37  H    7.509007   6.927650   8.836995   8.381083   8.932888
    38  H    8.005432   7.651128  10.354316   9.814726  10.527497
    39  C    7.633291   6.609248   9.099215   8.808992   9.599112
    40  H    6.615191   5.672567   8.727071   8.281601   9.236661
    41  H    8.347264   7.321231  10.029065   9.782238  10.614949
    42  C    8.024976   6.576776   8.175802   8.163331   8.811277
    43  H    9.077390   7.632983   8.777902   8.900194   9.383613
    44  H    7.514866   6.068940   7.251675   7.215537   7.786872
    45  C    8.031552   6.244663   7.986871   8.107718   8.900884
    46  O    7.052569   5.141898   7.448873   7.448828   8.453086
    47  N    9.276521   7.364703   8.715948   9.049739   9.753789
    48  H    9.507790   7.457945   8.849601   9.257359  10.032237
    49  H   10.094592   8.255271   9.311241   9.708558  10.278894
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756236   0.000000
    28  H    2.808511   3.855220   0.000000
    29  H    3.865111   2.854833   4.225156   0.000000
    30  H    5.413802   4.946542   4.250552   2.564971   0.000000
    31  O    7.769320   8.247640   5.114491   6.829943   4.637408
    32  H    8.435690   8.760625   5.857254   7.155792   4.783470
    33  H    8.236041   8.857625   5.530108   7.519917   5.414581
    34  Cu   5.814184   6.246558   3.267648   5.028857   3.190592
    35  C    7.428435   7.884849   5.389102   7.889432   6.697617
    36  H    7.983324   8.275688   6.191920   8.327933   7.214819
    37  H    6.498358   7.050535   4.619544   7.366758   6.490042
    38  H    8.113088   8.731607   5.937610   8.785337   7.518150
    39  C    7.378139   7.697417   5.114436   7.161454   5.581052
    40  H    7.061317   7.552778   4.547831   6.954785   5.294982
    41  H    8.440144   8.700810   6.132404   7.962758   6.162654
    42  C    6.738680   6.731604   4.827891   5.994623   4.508792
    43  H    7.319096   7.149718   5.686496   6.513393   5.194722
    44  H    5.669855   5.692863   3.922441   5.230420   4.127099
    45  C    7.109131   6.951032   5.148056   5.579994   3.604079
    46  O    6.802749   6.782242   4.639420   5.181206   2.923847
    47  N    8.114145   7.723376   6.372105   6.109917   4.104836
    48  H    8.579586   8.122839   6.852673   6.193421   4.007109
    49  H    8.579316   8.111101   6.982962   6.685092   4.912401
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976601   0.000000
    33  H    0.975773   1.633330   0.000000
    34  Cu   2.006539   2.625654   2.703309   0.000000
    35  C    5.271048   5.425874   5.841163   4.736933   0.000000
    36  H    6.146818   6.185163   6.775003   5.602782   1.096612
    37  H    5.524351   5.833872   6.080335   4.637083   1.098036
    38  H    5.447612   5.634775   5.862316   5.209972   1.095698
    39  C    3.984207   4.010442   4.676646   3.615176   1.542023
    40  H    3.096196   3.316320   3.707965   2.813752   2.175968
    41  H    4.111153   3.910657   4.767644   4.220711   2.173539
    42  C    4.344521   4.294447   5.215513   3.488184   2.566231
    43  H    5.353411   5.198432   6.229546   4.565298   2.791354
    44  H    4.621478   4.769425   5.462964   3.308022   2.791165
    45  C    3.674198   3.421399   4.635531   3.030271   3.916872
    46  O    2.643383   2.511833   3.615497   1.979326   4.536318
    47  N    4.591580   4.101962   5.545301   4.213900   4.841745
    48  H    4.634437   4.032815   5.561127   4.453014   5.765932
    49  H    5.473297   4.972802   6.412931   5.078993   4.843803
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773401   0.000000
    38  H    1.766281   1.775497   0.000000
    39  C    2.191670   2.197736   2.183968   0.000000
    40  H    3.094210   2.544706   2.512854   1.101455   0.000000
    41  H    2.534932   3.096151   2.505296   1.098297   1.764680
    42  C    2.828314   2.834130   3.520339   1.558857   2.188964
    43  H    2.608560   3.155444   3.795010   2.183118   3.088836
    44  H    3.152610   2.612848   3.798980   2.183871   2.534859
    45  C    4.243021   4.234875   4.727817   2.552697   2.776613
    46  O    5.102688   4.736057   5.209763   3.110877   2.842812
    47  N    4.927178   5.285123   5.654604   3.539689   3.951066
    48  H    5.906093   6.209800   6.524154   4.381493   4.640031
    49  H    4.700635   5.350759   5.689693   3.744554   4.393111
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185416   0.000000
    43  H    2.531872   1.095551   0.000000
    44  H    3.086813   1.098583   1.766171   0.000000
    45  C    2.796773   1.514776   2.156241   2.129735   0.000000
    46  O    3.424995   2.464271   3.346844   2.748511   1.298120
    47  N    3.467662   2.467473   2.560971   3.185497   1.342400
    48  H    4.235247   3.403356   3.576720   4.048867   2.053684
    49  H    3.582814   2.655954   2.310775   3.435547   2.063776
                   46         47         48         49
    46  O    0.000000
    47  N    2.269412   0.000000
    48  H    2.490635   1.016651   0.000000
    49  H    3.199432   1.014285   1.740296   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.184385    1.291654    1.669285
      2          6           0        4.707544    1.993622    0.367671
      3          6           0        3.511603    1.321674   -0.245708
      4          6           0        2.155549    1.595574   -0.159022
      5          7           0        3.591830    0.153008   -1.018877
      6          6           0        2.337981   -0.253039   -1.372217
      7          7           0        1.436648    0.606331   -0.858609
      8          6           0        0.782702   -5.619240    0.545294
      9          6           0        0.140372   -4.511321    1.424042
     10          6           0       -0.358180   -3.331403    0.635857
     11          6           0        0.087625   -2.021865    0.548018
     12          7           0       -1.456662   -3.395607   -0.237563
     13          6           0       -1.658075   -2.176070   -0.812858
     14          7           0       -0.726369   -1.314291   -0.355667
     15          1           0        4.394186    1.288390    2.429004
     16          1           0        6.047760    1.824223    2.081530
     17          1           0        5.491043    0.254398    1.484799
     18          1           0        4.447098    3.034015    0.590633
     19          1           0        5.531297    2.027663   -0.357992
     20          1           0        1.672616    2.410446    0.356022
     21          1           0        4.454615   -0.309631   -1.286996
     22          1           0        2.121738   -1.123661   -1.969920
     23          1           0        0.065535   -6.049877   -0.165280
     24          1           0        1.636941   -5.232359   -0.022344
     25          1           0        1.141002   -6.433887    1.183105
     26          1           0        0.876235   -4.150070    2.150797
     27          1           0       -0.685485   -4.940673    2.008159
     28          1           0        0.908810   -1.558632    1.068615
     29          1           0       -2.011824   -4.226114   -0.416773
     30          1           0       -2.439280   -1.950592   -1.520565
     31          8           0       -0.501194    2.226619   -2.068547
     32          1           0       -1.344896    2.632093   -2.346947
     33          1           0        0.282299    2.629155   -2.488353
     34         29           0       -0.536161    0.549755   -0.967137
     35          6           0       -1.491537    2.830206    3.073326
     36          1           0       -2.343894    2.978452    3.747171
     37          1           0       -0.926370    1.960192    3.432971
     38          1           0       -0.848418    3.712980    3.160855
     39          6           0       -1.959064    2.640527    1.616179
     40          1           0       -1.083513    2.528061    0.957419
     41          1           0       -2.493649    3.538934    1.279518
     42          6           0       -2.887569    1.397411    1.465925
     43          1           0       -3.759940    1.513321    2.118432
     44          1           0       -2.349300    0.499619    1.799273
     45          6           0       -3.326802    1.178046    0.032921
     46          8           0       -2.481812    0.909596   -0.915258
     47          7           0       -4.626685    1.294327   -0.281436
     48          1           0       -4.937191    1.170226   -1.241522
     49          1           0       -5.325236    1.519662    0.418582
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2172822      0.1888303      0.1284191
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.0426806582 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50561.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000062   -0.000061    0.000166 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140526     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50561.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000983   -0.000007034    0.000002283
      3        6           0.000007504    0.000014267    0.000012521
      4        6           0.000002566    0.000008653   -0.000011319
      5        7          -0.000004399   -0.000005302   -0.000009616
      6        6           0.000011966   -0.000004174   -0.000013534
      7        7          -0.000015199   -0.000016539    0.000027462
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003731   -0.000006791    0.000000081
     10        6          -0.000012716    0.000014721   -0.000003208
     11        6           0.000004668   -0.000004291   -0.000000565
     12        7           0.000013885   -0.000012066   -0.000005453
     13        6           0.000008784    0.000018747   -0.000004287
     14        7          -0.000007859   -0.000042624    0.000027464
     15        1          -0.000000216   -0.000000444    0.000000282
     16        1          -0.000000360    0.000001302    0.000000884
     17        1           0.000001173    0.000001375    0.000000600
     18        1          -0.000001242   -0.000003078   -0.000000710
     19        1          -0.000002395   -0.000001475   -0.000001183
     20        1           0.000000057    0.000001181    0.000006394
     21        1           0.000000814    0.000000933   -0.000002648
     22        1           0.000001213    0.000001715    0.000003566
     23        1           0.000002342    0.000000383    0.000000390
     24        1          -0.000000305    0.000001297   -0.000000814
     25        1           0.000000641   -0.000000226   -0.000000079
     26        1          -0.000000750    0.000002839   -0.000001788
     27        1          -0.000003089   -0.000003561    0.000002893
     28        1          -0.000001192   -0.000004537    0.000001030
     29        1           0.000000548    0.000002401    0.000001239
     30        1          -0.000001860   -0.000000643    0.000001010
     31        8           0.000032111   -0.000041105    0.000020959
     32        1          -0.000012625    0.000001628   -0.000013191
     33        1          -0.000002862    0.000006939    0.000001453
     34       29          -0.000027823    0.000068035   -0.000037659
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000000214   -0.000001022    0.000004136
     37        1           0.000002187   -0.000001587    0.000000899
     38        1          -0.000001608   -0.000002735   -0.000002015
     39        6          -0.000021137    0.000015987    0.000004850
     40        1           0.000004863   -0.000006802   -0.000002991
     41        1           0.000003903   -0.000002103   -0.000000588
     42        6           0.000010954    0.000006338   -0.000005902
     43        1          -0.000005526   -0.000001032    0.000000439
     44        1           0.000002461    0.000003264   -0.000001864
     45        6           0.000008959   -0.000055517    0.000004270
     46        8          -0.000004056    0.000030469    0.000004187
     47        7           0.000001022    0.000024343   -0.000000922
     48        1          -0.000000521   -0.000000177   -0.000000304
     49        1          -0.000003442   -0.000000231    0.000001991
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068035 RMS     0.000012450

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000025529 RMS     0.000005116
 Search for a local minimum.
 Step number  26 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26
 DE= -6.24D-07 DEPred=-9.85D-08 R= 6.33D+00
 Trust test= 6.33D+00 RLast= 8.64D-03 DXMaxT set to 3.75D-01
 ITU=  0  0 -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00098   0.00162   0.00219   0.00232   0.00233
     Eigenvalues ---    0.00239   0.00298   0.00512   0.00591   0.00666
     Eigenvalues ---    0.00869   0.01200   0.01396   0.01484   0.01598
     Eigenvalues ---    0.01844   0.01894   0.01938   0.01955   0.02006
     Eigenvalues ---    0.02066   0.02242   0.02273   0.02377   0.02428
     Eigenvalues ---    0.02724   0.03258   0.03592   0.03790   0.04016
     Eigenvalues ---    0.04063   0.04297   0.04625   0.04769   0.04976
     Eigenvalues ---    0.05040   0.05293   0.05320   0.05325   0.05350
     Eigenvalues ---    0.05354   0.05448   0.05475   0.05557   0.05569
     Eigenvalues ---    0.05837   0.07359   0.08263   0.09247   0.09454
     Eigenvalues ---    0.09629   0.11927   0.12158   0.12566   0.12737
     Eigenvalues ---    0.12973   0.13085   0.13259   0.14544   0.15568
     Eigenvalues ---    0.15878   0.15920   0.15984   0.15990   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16009   0.16021   0.16025   0.16041   0.16054
     Eigenvalues ---    0.16106   0.16177   0.16200   0.16405   0.18398
     Eigenvalues ---    0.21224   0.21683   0.22126   0.22474   0.23124
     Eigenvalues ---    0.23176   0.23630   0.24132   0.24391   0.24575
     Eigenvalues ---    0.25266   0.25595   0.27084   0.27381   0.27800
     Eigenvalues ---    0.28551   0.30419   0.31804   0.32367   0.32941
     Eigenvalues ---    0.33498   0.33641   0.33838   0.33862   0.33910
     Eigenvalues ---    0.33950   0.33958   0.33984   0.34040   0.34059
     Eigenvalues ---    0.34120   0.34165   0.34187   0.34193   0.34238
     Eigenvalues ---    0.34273   0.36180   0.36290   0.36361   0.36407
     Eigenvalues ---    0.39560   0.40219   0.42675   0.42921   0.44938
     Eigenvalues ---    0.45092   0.45146   0.45187   0.45399   0.45601
     Eigenvalues ---    0.50199   0.50928   0.51457   0.51805   0.53560
     Eigenvalues ---    0.53895   0.57416   0.691281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-1.98924993D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.11659   -1.23136   -0.07081    0.27875   -0.09317
 Iteration  1 RMS(Cart)=  0.00223367 RMS(Int)=  0.00000111
 Iteration  2 RMS(Cart)=  0.00000197 RMS(Int)=  0.00000011
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00000   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00000   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93628   0.00000  -0.00004   0.00000  -0.00004   2.93624
    R2        2.07147   0.00000  -0.00001   0.00000   0.00000   2.07147
    R3        2.06922   0.00000   0.00001   0.00000   0.00001   2.06923
    R4        2.07352   0.00000   0.00000   0.00001   0.00000   2.07352
    R5        2.83964   0.00000   0.00000   0.00000  -0.00001   2.83963
    R6        2.07006   0.00000   0.00000   0.00001   0.00001   2.07007
    R7        2.07553   0.00000   0.00000   0.00000   0.00000   2.07553
    R8        2.61945   0.00000  -0.00002   0.00000  -0.00002   2.61943
    R9        2.65236   0.00000   0.00003  -0.00001   0.00001   2.65238
   R10        2.66233  -0.00001  -0.00004   0.00000  -0.00004   2.66229
   R11        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R12        2.57853   0.00000   0.00001   0.00001   0.00002   2.57855
   R13        1.91816   0.00000   0.00000   0.00000   0.00000   1.91816
   R14        2.54567   0.00000   0.00000   0.00000   0.00000   2.54567
   R15        2.03705   0.00000   0.00000   0.00000   0.00001   2.03705
   R16        3.73524  -0.00001  -0.00001  -0.00002  -0.00003   3.73521
   R17        2.93503   0.00001  -0.00001   0.00002   0.00001   2.93503
   R18        2.07413   0.00000   0.00000   0.00001   0.00000   2.07414
   R19        2.07148   0.00000  -0.00001   0.00001   0.00000   2.07148
   R20        2.06908   0.00000   0.00000  -0.00001   0.00000   2.06908
   R21        2.84213   0.00000   0.00002  -0.00003  -0.00001   2.84212
   R22        2.07024   0.00000  -0.00001   0.00000  -0.00001   2.07023
   R23        2.07662   0.00000  -0.00001   0.00002   0.00001   2.07663
   R24        2.61940   0.00000  -0.00002   0.00002   0.00000   2.61940
   R25        2.65481   0.00001   0.00002   0.00000   0.00003   2.65484
   R26        2.65901   0.00000   0.00004  -0.00004   0.00000   2.65900
   R27        2.03525   0.00000   0.00000   0.00000   0.00000   2.03526
   R28        2.57641   0.00000  -0.00001   0.00000  -0.00001   2.57640
   R29        1.91792   0.00000  -0.00001   0.00001   0.00000   1.91792
   R30        2.54921   0.00001  -0.00002   0.00003   0.00001   2.54922
   R31        2.03703   0.00000   0.00000  -0.00001  -0.00001   2.03702
   R32        3.72460   0.00001  -0.00005   0.00001  -0.00004   3.72457
   R33        1.84551   0.00000  -0.00001   0.00001   0.00000   1.84551
   R34        1.84394   0.00001  -0.00002   0.00002   0.00000   1.84395
   R35        3.79181  -0.00001  -0.00005  -0.00005  -0.00010   3.79171
   R36        3.74038  -0.00001   0.00009   0.00002   0.00011   3.74049
   R37        2.07230   0.00000  -0.00001   0.00001   0.00000   2.07230
   R38        2.07499   0.00000   0.00000   0.00000   0.00000   2.07499
   R39        2.07057   0.00000  -0.00001   0.00000   0.00000   2.07057
   R40        2.91400   0.00000   0.00004  -0.00003   0.00001   2.91402
   R41        2.08145   0.00000  -0.00001   0.00000   0.00000   2.08145
   R42        2.07548   0.00000  -0.00001   0.00001   0.00000   2.07548
   R43        2.94581   0.00001  -0.00001  -0.00004  -0.00004   2.94577
   R44        2.07029   0.00000  -0.00001   0.00001  -0.00001   2.07029
   R45        2.07602   0.00000   0.00001   0.00002   0.00003   2.07605
   R46        2.86251  -0.00001   0.00004   0.00000   0.00004   2.86255
   R47        2.45309   0.00001   0.00002  -0.00001   0.00002   2.45311
   R48        2.53677  -0.00002  -0.00001  -0.00001  -0.00003   2.53674
   R49        1.92119   0.00000   0.00000   0.00001   0.00001   1.92120
   R50        1.91672   0.00000   0.00000   0.00000   0.00000   1.91672
    A1        1.93981   0.00000   0.00000   0.00000   0.00000   1.93981
    A2        1.91519   0.00000   0.00002  -0.00002   0.00001   1.91519
    A3        1.95195   0.00000   0.00002   0.00000   0.00003   1.95198
    A4        1.88485   0.00000  -0.00001   0.00000  -0.00001   1.88483
    A5        1.89144   0.00000  -0.00002   0.00001  -0.00001   1.89143
    A6        1.87833   0.00000  -0.00003   0.00001  -0.00002   1.87831
    A7        1.96510   0.00000   0.00008  -0.00003   0.00005   1.96515
    A8        1.90873   0.00000  -0.00005   0.00002  -0.00002   1.90870
    A9        1.91484   0.00000   0.00006  -0.00001   0.00004   1.91488
   A10        1.89501   0.00000  -0.00006   0.00001  -0.00005   1.89496
   A11        1.91886   0.00000  -0.00001   0.00001   0.00000   1.91886
   A12        1.85809   0.00000  -0.00003   0.00000  -0.00002   1.85807
   A13        2.29790  -0.00002  -0.00005  -0.00004  -0.00008   2.29782
   A14        2.15519   0.00002   0.00005   0.00005   0.00010   2.15529
   A15        1.82853   0.00000   0.00000  -0.00001  -0.00001   1.82853
   A16        1.90646   0.00000   0.00001   0.00000   0.00001   1.90647
   A17        2.23622   0.00000  -0.00003  -0.00001  -0.00004   2.23618
   A18        2.14043   0.00000   0.00001   0.00001   0.00003   2.14046
   A19        1.91548   0.00000  -0.00002   0.00002   0.00000   1.91548
   A20        2.18168   0.00000   0.00002   0.00000   0.00001   2.18169
   A21        2.18589   0.00000   0.00001  -0.00002  -0.00001   2.18588
   A22        1.90314   0.00000   0.00000  -0.00002  -0.00002   1.90313
   A23        2.17519   0.00000   0.00000   0.00000  -0.00001   2.17518
   A24        2.20485   0.00000   0.00000   0.00002   0.00002   2.20487
   A25        1.87113   0.00000   0.00001   0.00001   0.00001   1.87115
   A26        2.16116   0.00002   0.00020   0.00005   0.00025   2.16141
   A27        2.25056  -0.00002  -0.00020  -0.00005  -0.00026   2.25030
   A28        1.95621   0.00000   0.00002   0.00003   0.00004   1.95625
   A29        1.94283   0.00000  -0.00002   0.00006   0.00003   1.94286
   A30        1.91399   0.00000   0.00000  -0.00003  -0.00003   1.91396
   A31        1.88854   0.00000   0.00002  -0.00001   0.00001   1.88855
   A32        1.87447   0.00000  -0.00002  -0.00004  -0.00006   1.87440
   A33        1.88518   0.00000   0.00001  -0.00001   0.00000   1.88517
   A34        1.98255   0.00000   0.00004   0.00002   0.00006   1.98261
   A35        1.91003   0.00000  -0.00001   0.00000  -0.00002   1.91001
   A36        1.91011   0.00000  -0.00003   0.00005   0.00002   1.91013
   A37        1.88769   0.00000   0.00004  -0.00007  -0.00003   1.88766
   A38        1.91343   0.00000  -0.00004   0.00000  -0.00003   1.91339
   A39        1.85565   0.00000   0.00000   0.00000   0.00000   1.85565
   A40        2.30201   0.00000   0.00012  -0.00003   0.00008   2.30209
   A41        2.15215  -0.00001  -0.00009  -0.00001  -0.00010   2.15205
   A42        1.82891   0.00000  -0.00003   0.00005   0.00002   1.82893
   A43        1.90681   0.00000  -0.00001   0.00000  -0.00001   1.90680
   A44        2.24073   0.00000   0.00002   0.00002   0.00004   2.24078
   A45        2.13558   0.00000  -0.00002  -0.00002  -0.00003   2.13555
   A46        1.91449  -0.00001   0.00004  -0.00008  -0.00004   1.91446
   A47        2.18326   0.00000  -0.00003   0.00003   0.00001   2.18326
   A48        2.18541   0.00001  -0.00002   0.00005   0.00003   2.18545
   A49        1.90328   0.00001  -0.00004   0.00007   0.00003   1.90332
   A50        2.17876   0.00000   0.00004  -0.00004   0.00000   2.17876
   A51        2.20114   0.00000   0.00000  -0.00003  -0.00003   2.20110
   A52        1.87126   0.00000   0.00003  -0.00004  -0.00001   1.87125
   A53        2.23827   0.00000   0.00004   0.00002   0.00006   2.23833
   A54        2.17206   0.00000  -0.00009   0.00001  -0.00008   2.17198
   A55        1.98204  -0.00001  -0.00004  -0.00001  -0.00005   1.98199
   A56        2.08105   0.00003  -0.00007   0.00007   0.00000   2.08105
   A57        2.20794  -0.00002   0.00034  -0.00007   0.00027   2.20821
   A58        1.67735   0.00000   0.00005  -0.00001   0.00004   1.67739
   A59        1.55962   0.00000   0.00011   0.00006   0.00018   1.55980
   A60        2.91509   0.00000   0.00024   0.00010   0.00033   2.91542
   A61        2.86626   0.00000   0.00002   0.00007   0.00010   2.86636
   A62        1.63979   0.00000  -0.00020  -0.00007  -0.00027   1.63952
   A63        1.45009   0.00000  -0.00003  -0.00002  -0.00005   1.45004
   A64        1.88169   0.00000  -0.00002   0.00000  -0.00003   1.88167
   A65        1.87362   0.00000   0.00000  -0.00001  -0.00001   1.87361
   A66        1.94081   0.00000  -0.00004   0.00003  -0.00001   1.94080
   A67        1.88609   0.00000   0.00005   0.00000   0.00005   1.88614
   A68        1.94776   0.00000  -0.00001   0.00000  -0.00001   1.94775
   A69        1.93109   0.00000   0.00002  -0.00002   0.00000   1.93109
   A70        1.91422   0.00001  -0.00001   0.00004   0.00002   1.91425
   A71        1.91411   0.00000  -0.00002   0.00002   0.00000   1.91412
   A72        1.94955   0.00000   0.00004  -0.00003   0.00001   1.94956
   A73        1.86200   0.00000  -0.00001  -0.00002  -0.00002   1.86197
   A74        1.91176   0.00000   0.00003   0.00000   0.00003   1.91179
   A75        1.91012   0.00000  -0.00004   0.00000  -0.00004   1.91008
   A76        1.90976   0.00000   0.00000  -0.00001  -0.00002   1.90975
   A77        1.90775   0.00000   0.00002  -0.00001   0.00001   1.90776
   A78        1.95992   0.00000   0.00005   0.00003   0.00009   1.96001
   A79        1.87119   0.00000  -0.00003   0.00001  -0.00002   1.87117
   A80        1.92610   0.00001   0.00001   0.00001   0.00002   1.92612
   A81        1.88681   0.00000  -0.00006  -0.00003  -0.00009   1.88672
   A82        2.13199  -0.00002  -0.00007  -0.00001  -0.00008   2.13190
   A83        2.08262   0.00002   0.00006   0.00001   0.00007   2.08269
   A84        2.06824   0.00000   0.00002   0.00000   0.00002   2.06826
   A85        2.10171   0.00000  -0.00004   0.00002  -0.00002   2.10169
   A86        2.12295   0.00000   0.00002  -0.00002   0.00000   2.12296
   A87        2.05842   0.00000   0.00002   0.00000   0.00001   2.05844
   A88        2.74284   0.00001   0.00000   0.00021   0.00021   2.74306
   A89        2.38650   0.00001  -0.00021  -0.00016  -0.00037   2.38612
    D1       -1.04698   0.00000   0.00003  -0.00006  -0.00003  -1.04701
    D2        1.06125   0.00000  -0.00003  -0.00004  -0.00007   1.06119
    D3        3.09317   0.00000  -0.00005  -0.00004  -0.00009   3.09308
    D4       -3.13054   0.00000   0.00002  -0.00004  -0.00002  -3.13056
    D5       -1.02230   0.00000  -0.00003  -0.00003  -0.00006  -1.02236
    D6        1.00962   0.00000  -0.00006  -0.00002  -0.00008   1.00954
    D7        1.06953   0.00000   0.00003  -0.00005  -0.00002   1.06951
    D8       -3.10542   0.00000  -0.00003  -0.00003  -0.00006  -3.10547
    D9       -1.07350   0.00000  -0.00005  -0.00003  -0.00008  -1.07358
   D10        1.68959   0.00000   0.00011  -0.00014  -0.00003   1.68956
   D11       -1.38243   0.00000  -0.00012  -0.00019  -0.00031  -1.38274
   D12       -0.42649   0.00000   0.00016  -0.00016   0.00000  -0.42649
   D13        2.78467   0.00000  -0.00007  -0.00021  -0.00028   2.78440
   D14       -2.45283   0.00000   0.00023  -0.00017   0.00006  -2.45277
   D15        0.75834   0.00000   0.00000  -0.00022  -0.00022   0.75812
   D16       -3.07504   0.00000  -0.00016  -0.00007  -0.00023  -3.07527
   D17        0.05401   0.00000  -0.00028  -0.00001  -0.00029   0.05371
   D18        0.00655   0.00000   0.00004  -0.00003   0.00002   0.00657
   D19        3.13560   0.00000  -0.00008   0.00003  -0.00005   3.13555
   D20        3.08404   0.00000   0.00014   0.00006   0.00020   3.08425
   D21       -0.07450   0.00000   0.00025   0.00002   0.00027  -0.07424
   D22       -0.00381   0.00000  -0.00004   0.00003  -0.00001  -0.00382
   D23        3.12083   0.00000   0.00007  -0.00002   0.00005   3.12088
   D24       -0.00705   0.00000  -0.00003   0.00002  -0.00002  -0.00706
   D25        3.10886   0.00000   0.00018   0.00017   0.00035   3.10921
   D26       -3.13692   0.00000   0.00008  -0.00004   0.00004  -3.13687
   D27       -0.02101   0.00001   0.00029   0.00012   0.00041  -0.02060
   D28       -0.00048   0.00000   0.00002  -0.00002   0.00000  -0.00048
   D29        3.13834   0.00000   0.00017  -0.00003   0.00014   3.13848
   D30       -3.12506   0.00000  -0.00009   0.00003  -0.00006  -3.12513
   D31        0.01375   0.00000   0.00006   0.00001   0.00008   0.01383
   D32        0.00454   0.00000   0.00001   0.00000   0.00001   0.00455
   D33       -3.10961  -0.00001  -0.00022  -0.00017  -0.00039  -3.11000
   D34       -3.13421   0.00000  -0.00015   0.00002  -0.00013  -3.13435
   D35        0.03482  -0.00001  -0.00038  -0.00015  -0.00053   0.03428
   D36       -2.22104   0.00001   0.00119   0.00061   0.00181  -2.21923
   D37        1.17939   0.00000   0.00111   0.00051   0.00162   1.18101
   D38        0.23311   0.00000   0.00142   0.00058   0.00199   0.23511
   D39        0.88900   0.00001   0.00146   0.00080   0.00226   0.89127
   D40       -1.99376   0.00001   0.00138   0.00070   0.00208  -1.99168
   D41       -2.94003   0.00001   0.00168   0.00077   0.00245  -2.93758
   D42       -1.08231   0.00000  -0.00023  -0.00014  -0.00037  -1.08268
   D43        3.08943   0.00000  -0.00030  -0.00006  -0.00036   3.08907
   D44        1.06239   0.00000  -0.00027  -0.00008  -0.00035   1.06204
   D45        1.03559   0.00000  -0.00021  -0.00009  -0.00030   1.03529
   D46       -1.07586   0.00000  -0.00028  -0.00001  -0.00029  -1.07615
   D47       -3.10289   0.00000  -0.00025  -0.00003  -0.00028  -3.10318
   D48        3.12068   0.00000  -0.00021  -0.00009  -0.00030   3.12038
   D49        1.00924   0.00000  -0.00028  -0.00001  -0.00029   1.00895
   D50       -1.01780   0.00000  -0.00025  -0.00003  -0.00028  -1.01808
   D51       -1.92688   0.00000  -0.00158  -0.00081  -0.00238  -1.92927
   D52        1.19545   0.00000  -0.00145  -0.00059  -0.00203   1.19342
   D53        0.19705   0.00000  -0.00154  -0.00085  -0.00239   0.19467
   D54       -2.96379   0.00000  -0.00141  -0.00063  -0.00204  -2.96583
   D55        2.21342  -0.00001  -0.00153  -0.00089  -0.00243   2.21099
   D56       -0.94743   0.00000  -0.00141  -0.00067  -0.00208  -0.94950
   D57        3.12708   0.00000   0.00010   0.00020   0.00030   3.12738
   D58       -0.02618   0.00000   0.00037   0.00007   0.00044  -0.02575
   D59        0.00212   0.00000  -0.00001   0.00000   0.00000   0.00212
   D60        3.13205   0.00000   0.00026  -0.00012   0.00014   3.13219
   D61       -3.13212   0.00000  -0.00006  -0.00015  -0.00022  -3.13234
   D62        0.00327   0.00000  -0.00012  -0.00016  -0.00028   0.00299
   D63       -0.00535   0.00000   0.00004   0.00002   0.00005  -0.00530
   D64        3.13004   0.00000  -0.00002   0.00001  -0.00001   3.13003
   D65        0.00182   0.00000  -0.00003  -0.00002  -0.00005   0.00177
   D66       -3.08061   0.00000   0.00027   0.00016   0.00043  -3.08018
   D67       -3.12895   0.00000  -0.00027   0.00009  -0.00018  -3.12913
   D68        0.07181   0.00000   0.00003   0.00027   0.00030   0.07211
   D69        0.00672   0.00000  -0.00006  -0.00003  -0.00009   0.00663
   D70       -3.13748   0.00000   0.00005  -0.00002   0.00003  -3.13744
   D71       -3.12866   0.00000   0.00001  -0.00003  -0.00002  -3.12868
   D72        0.01033   0.00000   0.00011  -0.00002   0.00010   0.01042
   D73       -0.00520   0.00000   0.00005   0.00004   0.00009  -0.00511
   D74        3.08005   0.00000  -0.00023  -0.00014  -0.00037   3.07968
   D75        3.13904   0.00000  -0.00006   0.00002  -0.00004   3.13900
   D76       -0.05890   0.00000  -0.00034  -0.00015  -0.00049  -0.05939
   D77        0.55409   0.00000   0.00007  -0.00023  -0.00015   0.55394
   D78        2.46892   0.00001   0.00073   0.00009   0.00082   2.46974
   D79       -2.44416   0.00000  -0.00012  -0.00028  -0.00040  -2.44456
   D80       -2.51896   0.00001   0.00042  -0.00001   0.00040  -2.51855
   D81       -0.60413   0.00001   0.00107   0.00030   0.00138  -0.60275
   D82        0.76597   0.00000   0.00023  -0.00007   0.00016   0.76613
   D83       -3.09179   0.00000   0.00043  -0.00031   0.00012  -3.09167
   D84        1.26125   0.00000  -0.00021  -0.00061  -0.00083   1.26042
   D85       -0.13476   0.00000   0.00067  -0.00023   0.00044  -0.13432
   D86        0.22803   0.00000  -0.00119  -0.00029  -0.00148   0.22655
   D87       -1.70212  -0.00001  -0.00183  -0.00059  -0.00242  -1.70455
   D88       -3.09813   0.00000  -0.00095  -0.00020  -0.00116  -3.09929
   D89       -0.38050   0.00000   0.00071  -0.00002   0.00069  -0.37981
   D90        2.78750   0.00000   0.00148  -0.00036   0.00113   2.78862
   D91        1.44116   0.00000   0.00048   0.00002   0.00050   1.44166
   D92       -1.67403   0.00000   0.00125  -0.00032   0.00094  -1.67309
   D93       -1.97428   0.00000   0.00048   0.00008   0.00056  -1.97372
   D94        1.19372   0.00000   0.00125  -0.00025   0.00100   1.19472
   D95        3.10839   0.00000   0.00030  -0.00009   0.00021   3.10861
   D96        1.06900   0.00000   0.00033  -0.00010   0.00023   1.06923
   D97       -1.05182   0.00000   0.00036  -0.00009   0.00027  -1.05155
   D98       -1.07292   0.00000   0.00024  -0.00007   0.00017  -1.07276
   D99       -3.11232   0.00000   0.00027  -0.00009   0.00018  -3.11214
   D100       1.05004   0.00000   0.00030  -0.00007   0.00023   1.05027
   D101       1.02788   0.00000   0.00031  -0.00008   0.00023   1.02810
   D102      -1.01152   0.00000   0.00034  -0.00010   0.00024  -1.01128
   D103      -3.13234   0.00000   0.00037  -0.00008   0.00029  -3.13205
   D104       1.02167   0.00000   0.00044   0.00000   0.00043   1.02211
   D105      -1.02256   0.00000   0.00046   0.00000   0.00046  -1.02210
   D106      -3.11643   0.00000   0.00049   0.00002   0.00051  -3.11593
   D107      -3.13713   0.00000   0.00047   0.00002   0.00049  -3.13663
   D108       1.10182   0.00000   0.00049   0.00002   0.00052   1.10234
   D109      -0.99205   0.00000   0.00052   0.00005   0.00057  -0.99148
   D110      -1.10146   0.00000   0.00046   0.00000   0.00045  -1.10100
   D111       3.13749   0.00000   0.00048   0.00000   0.00048   3.13797
   D112       1.04362   0.00000   0.00051   0.00002   0.00053   1.04415
   D113       1.10145   0.00000  -0.00090  -0.00024  -0.00114   1.10031
   D114      -2.01197   0.00000  -0.00116  -0.00018  -0.00134  -2.01331
   D115      -3.04589   0.00000  -0.00086  -0.00023  -0.00108  -3.04697
   D116       0.12388   0.00000  -0.00112  -0.00016  -0.00128   0.12260
   D117      -1.00455   0.00000  -0.00091  -0.00023  -0.00115  -1.00569
   D118       2.16522   0.00000  -0.00117  -0.00017  -0.00134   2.16387
   D119       3.11868   0.00000   0.00015  -0.00003   0.00012   3.11879
   D120      -0.00739   0.00000   0.00025   0.00007   0.00032  -0.00706
   D121       0.00422   0.00000  -0.00010   0.00003  -0.00007   0.00415
   D122      -3.12184   0.00000   0.00000   0.00013   0.00013  -3.12171
         Item               Value     Threshold  Converged?
 Maximum Force            0.000026     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.008035     0.001800     NO 
 RMS     Displacement     0.002234     0.001200     NO 
 Predicted change in Energy=-8.081384D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.153675    2.791853    0.364798
      3          6           0       -2.907218    2.076616   -0.074284
      4          6           0       -2.584267    0.729255   -0.115674
      5          7           0       -1.737996    2.737447   -0.482020
      6          6           0       -0.760986    1.823170   -0.749288
      7          7           0       -1.245857    0.585391   -0.531301
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.208454    1.128453    3.066789
     10          6           0        2.587376    0.323807    1.958283
     11          6           0        1.278077    0.211762    1.517228
     12          7           0        3.326972   -0.508093    1.101179
     13          6           0        2.492209   -1.093345    0.195953
     14          7           0        1.231451   -0.669827    0.421549
     15          1           0       -3.903434    2.480676    2.529309
     16          1           0       -4.995852    3.809582    2.101781
     17          1           0       -3.246583    4.030713    1.955134
     18          1           0       -5.001004    2.103429    0.274908
     19          1           0       -4.361812    3.631569   -0.311863
     20          1           0       -3.210397   -0.113194    0.130811
     21          1           0       -1.641083    3.743270   -0.578207
     22          1           0        0.233836    2.069679   -1.083299
     23          1           0        4.967344    1.920114    1.981229
     24          1           0        3.548310    2.989027    1.937835
     25          1           0        4.511671    2.841148    3.418641
     26          1           0        2.401785    1.537633    3.684866
     27          1           0        3.793042    0.466424    3.720672
     28          1           0        0.396103    0.686610    1.912948
     29          1           0        4.331334   -0.646956    1.146266
     30          1           0        2.803288   -1.781017   -0.573660
     31          8           0       -1.529322   -1.631602   -2.219564
     32          1           0       -1.452107   -2.513885   -2.631106
     33          1           0       -2.115003   -1.023153   -2.708340
     34         29           0       -0.323156   -1.155542   -0.688380
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.805208   -4.483751    3.071507
     37          1           0       -2.450928   -2.746540    3.110081
     38          1           0       -3.943065   -3.340010    2.352566
     39          6           0       -2.157903   -3.675374    1.139940
     40          1           0       -2.275169   -2.739250    0.571504
     41          1           0       -2.628426   -4.467953    0.542710
     42          6           0       -0.641716   -3.990717    1.317978
     43          1           0       -0.527341   -4.924667    1.879121
     44          1           0       -0.172545   -3.194823    1.912408
     45          6           0        0.086380   -4.079695   -0.007376
     46          8           0        0.187356   -3.064115   -0.809585
     47          7           0        0.620487   -5.251337   -0.386830
     48          1           0        1.095457   -5.334700   -1.281839
     49          1           0        0.554345   -6.079487    0.195036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553792   0.000000
     3  C    2.542915   1.502668   0.000000
     4  C    3.550869   2.635944   1.386143   0.000000
     5  N    3.325776   2.560384   1.403577   2.209801   0.000000
     6  C    4.443119   3.699982   2.264106   2.218664   1.364508
     7  N    4.572362   3.758573   2.278758   1.408824   2.208161
     8  C    8.270346   8.567914   7.501313   7.378514   6.610471
     9  C    7.690597   8.016769   6.940230   6.621408   6.296846
    10  C    7.289439   7.353381   6.115082   5.586732   5.521737
    11  C    6.180488   6.122817   4.850493   4.225147   4.412797
    12  N    8.347815   8.209262   6.850370   6.160723   6.220446
    13  C    8.061648   7.700068   6.267017   5.402740   5.747108
    14  N    6.768987   6.402033   4.991731   4.099480   4.609074
    15  H    1.096174   2.201036   2.816807   3.435638   3.717951
    16  H    1.094989   2.182233   3.478623   4.496805   4.294080
    17  H    1.097260   2.210601   2.837640   3.953041   3.144534
    18  H    2.177789   1.095434   2.122874   2.807406   3.409127
    19  H    2.184482   1.098323   2.142467   3.409044   2.777196
    20  H    3.912429   3.063302   2.220191   1.078199   3.266448
    21  H    3.440737   2.847380   2.152852   3.191836   1.015049
    22  H    5.334863   4.676406   3.299148   3.267222   2.166927
    23  H    9.136699   9.304072   8.139923   7.927293   7.190077
    24  H    7.617841   7.863453   6.823120   6.850691   5.819280
    25  H    8.732586   9.187851   8.235590   8.203889   7.367784
    26  H    6.954428   7.454527   6.527421   6.321257   5.995021
    27  H    8.565014   8.934194   7.866886   7.446925   7.308389
    28  H    5.172311   5.246837   4.097943   3.605514   3.807385
    29  H    9.303379   9.188661   7.829702   7.163239   7.137386
    30  H    8.876619   8.378017   6.909457   5.961289   6.406885
    31  O    6.869585   5.756137   4.500190   3.333603   4.706506
    32  H    7.783509   6.665191   5.452283   4.257599   5.681267
    33  H    6.566751   5.306094   4.144204   3.164342   4.386428
    34  Cu   6.342737   5.600356   4.183460   2.998846   4.147255
    35  C    6.993311   6.813321   6.188512   5.024514   7.052364
    36  H    7.989631   7.879026   7.276319   6.114112   8.118633
    37  H    6.394900   6.411686   5.797518   4.743883   6.594359
    38  H    6.669499   6.449443   6.025148   4.949491   7.059227
    39  C    7.270656   6.812414   5.926315   4.599904   6.628073
    40  H    6.429363   5.845050   4.899907   3.549406   5.602917
    41  H    8.010460   7.420432   6.579497   5.238930   7.332170
    42  C    8.076250   7.697120   6.624456   5.301604   7.050533
    43  H    8.959313   8.659570   7.648370   6.338532   8.108555
    44  H    7.577516   7.354236   6.262065   5.032684   6.586027
    45  C    8.668951   8.082991   6.845894   5.501825   7.072981
    46  O    8.100163   7.383501   6.045178   4.749007   6.121471
    47  N   10.004376   9.383521   8.138875   6.790542   8.330197
    48  H   10.533762   9.813545   8.509242   7.188314   8.592306
    49  H   10.587554  10.044648   8.864365   7.503759   9.135183
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347113   0.000000
     8  C    5.910425   6.416963   0.000000
     9  C    5.549913   5.751700   1.553153   0.000000
    10  C    4.559667   4.578223   2.558179   1.503988   0.000000
    11  C    3.448407   3.272050   3.664899   2.639662   1.386127
    12  N    5.056720   4.977094   3.250501   2.560459   1.404880
    13  C    4.470215   4.161754   4.433230   3.700148   2.263445
    14  N    3.399367   2.936077   4.650422   3.760272   2.277585
    15  H    4.588735   4.474613   8.017870   7.259225   6.863583
    16  H    5.478003   5.602766   9.245788   8.685063   8.347249
    17  H    4.285480   4.696330   7.586791   7.164244   6.912036
    18  H    4.370958   4.129836   9.397697   8.725846   7.973978
    19  H    4.053097   4.363087   9.048712   8.659665   8.024093
    20  H    3.244024   2.187654   8.080501   7.166819   6.094653
    21  H    2.119109   3.182861   6.714670   6.606154   6.000531
    22  H    1.077961   2.167326   5.327631   5.192060   4.223557
    23  H    6.346565   6.833605   1.097587   2.213337   2.865828
    24  H    5.210556   5.904078   1.096182   2.202674   2.833233
    25  H    6.797707   7.337548   1.094910   2.180710   3.488919
    26  H    5.454024   5.655805   2.178255   1.095518   2.118704
    27  H    6.523839   6.594235   2.180847   1.098903   2.140090
    28  H    3.117391   2.946291   4.097785   3.071789   2.221567
    29  H    5.968784   5.952980   3.265470   2.846287   2.154795
    30  H    5.071988   4.690123   5.300975   4.677825   3.299642
    31  O    3.832427   2.801007   8.369801   7.616427   6.182656
    32  H    4.777963   3.749297   8.999289   8.213006   6.740357
    33  H    3.711172   2.842943   8.804576   8.143753   6.760476
    34  Cu   3.011334   1.976588   6.487959   5.638280   4.202915
    35  C    6.627037   5.381206   9.108031   7.698936   6.721765
    36  H    7.652095   6.411552   9.692731   8.225630   7.309709
    37  H    6.215535   5.080711   8.289006   6.859013   6.011504
    38  H    6.812162   5.567800   9.828097   8.462949   7.498378
    39  C    5.979511   4.666797   8.768505   7.455689   6.259458
    40  H    4.985270   3.650877   8.368115   7.159308   5.911837
    41  H    6.688409   5.348016   9.754196   8.471121   7.222839
    42  C    6.171636   4.972483   7.972295   6.639884   5.426983
    43  H    7.245441   6.056991   8.602266   7.211586   6.103622
    44  H    5.710617   4.627498   6.987903   5.608428   4.472139
    45  C    6.009349   4.879793   7.959101   6.806074   5.432276
    46  O    4.978809   3.930704   7.443913   6.459949   4.989910
    47  N    7.217236   6.129560   8.815818   7.702388   6.360066
    48  H    7.413845   6.410346   9.053878   8.071411   6.689015
    49  H    8.066835   6.941822   9.394789   8.200345   6.945821
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211167   0.000000
    13  C    2.218827   1.363372   0.000000
    14  N    1.407084   2.208906   1.348990   0.000000
    15  H    5.746332   7.953054   7.689112   6.382426   0.000000
    16  H    7.255907   9.429365   9.151062   7.852870   1.772610
    17  H    5.937061   8.033780   7.892049   6.670813   1.778692
    18  H    6.674476   8.766867   8.147015   6.823192   2.535606
    19  H    6.844633   8.845953   8.340282   7.093975   3.099503
    20  H    4.708944   6.620782   5.786593   4.486020   3.600174
    21  H    5.038243   6.751000   6.409078   5.359700   4.045866
    22  H    3.362296   4.580867   4.091633   3.280959   5.507890
    23  H    4.091999   3.059657   4.288874   4.805965   8.905354
    24  H    3.611657   3.602614   4.562375   4.588482   7.492447
    25  H    4.580957   4.241645   5.472127   5.662980   8.469643
    26  H    2.778364   3.422923   4.370668   4.109963   6.479231
    27  H    3.353367   2.833487   4.068009   4.328629   8.044396
    28  H    1.077011   3.267457   3.241909   2.182200   4.699425
    29  H    3.193335   1.014919   2.117721   3.183554   8.916631
    30  H    3.266382   2.167872   1.077945   2.166993   8.530566
    31  O    5.024251   5.989424   4.721987   3.939842   6.715581
    32  H    5.664957   6.386920   5.056464   4.463265   7.588447
    33  H    5.558186   6.662793   5.446673   4.595628   6.550440
    34  Cu   3.049291   4.116449   2.951643   1.970955   6.032744
    35  C    5.692061   7.051007   6.338943   5.431844   6.119224
    36  H    6.413801   7.569127   6.915656   6.153284   7.071303
    37  H    5.019384   6.513867   5.971583   5.010075   5.456268
    38  H    6.369709   7.901846   7.149212   6.134681   5.823504
    39  C    5.201744   6.333801   5.401993   4.586624   6.547838
    40  H    4.714703   6.053313   5.057463   4.074479   5.807915
    41  H    6.173344   7.173503   6.142404   5.416557   7.338642
    42  C    4.624515   5.284521   4.413071   3.916714   7.347452
    43  H    5.456501   5.913294   5.160403   4.829236   8.164549
    44  H    3.723613   4.485893   3.803070   3.251072   6.819927
    45  C    4.707564   4.948401   3.840266   3.622480   8.086523
    46  O    4.163545   4.476769   3.194900   2.887636   7.656859
    47  N    5.822656   5.660177   4.596942   4.692227   9.420921
    48  H    6.215414   5.827055   4.703603   4.968004  10.029649
    49  H    6.469297   6.288799   5.349479   5.456574   9.929603
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769278   0.000000
    18  H    2.499690   3.100900   0.000000
    19  H    2.501873   2.557797   1.757294   0.000000
    20  H    4.739276   4.527851   2.853148   3.942710   0.000000
    21  H    4.294323   3.012984   3.834835   2.736016   4.223478
    22  H    6.365660   5.019068   5.408273   4.914732   4.254613
    23  H   10.141493   8.480796  10.114994   9.758099   8.627505
    24  H    8.585039   6.874299   8.754450   8.248881   7.653054
    25  H    9.647019   7.984198  10.045809   9.658163   8.897657
    26  H    7.898921   6.411824   8.170021   8.130477   6.844935
    27  H    9.541602   8.085641   9.585840   9.632296   7.891212
    28  H    6.233922   4.945095   5.815438   6.021654   4.101529
    29  H   10.381240   8.942018   9.768134   9.798097   7.628484
    30  H    9.961895   8.761960   8.758765   8.983501   6.280312
    31  O    7.765136   7.241471   5.676744   6.274017   3.264328
    32  H    8.657054   8.190574   6.508393   7.184141   4.059937
    33  H    7.402154   6.969220   5.196565   5.697165   3.176270
    34  Cu   7.366922   6.513973   5.781962   6.274467   3.177062
    35  C    7.670351   7.610974   6.436796   7.854902   4.187926
    36  H    8.632419   8.598674   7.485547   8.929089   5.283336
    37  H    7.104649   6.920848   6.169545   7.486084   4.048130
    38  H    7.231038   7.414216   5.921733   7.475122   3.985642
    39  C    8.062485   7.825187   6.498159   7.768936   3.849054
    40  H    7.254727   6.977856   5.565041   6.761786   2.822239
    41  H    8.749456   8.637383   6.991702   8.326895   4.412740
    42  C    8.967581   8.457815   7.565051   8.636825   4.800279
    43  H    9.813474   9.359428   8.484179   9.628746   5.779762
    44  H    8.506577   7.852383   7.353020   8.312459   4.679645
    45  C    9.618644   8.985477   8.012002   8.907453   5.159551
    46  O    9.087871   8.352976   7.402616   8.110169   4.597500
    47  N   10.946995  10.324509   9.280713  10.185035   6.429941
    48  H   11.496557  10.818608   9.742487  10.541187   6.913760
    49  H   11.499307  10.943544   9.890824  10.896337   7.055074
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563464   0.000000
    23  H    7.317507   5.640904   0.000000
    24  H    5.816283   4.578011   1.777108   0.000000
    25  H    7.392225   6.257995   1.766944   1.772771   0.000000
    26  H    6.275620   5.264833   3.103347   2.544245   2.494322
    27  H    7.664711   6.190033   2.553010   3.098697   2.499392
    28  H    4.438372   3.304043   4.735233   3.903607   4.883343
    29  H    7.610366   5.398200   2.773359   3.802641   4.166902
    30  H    7.090148   4.657218   4.990889   5.442057   6.342038
    31  O    5.621014   4.254328   8.512815   8.025991   9.396193
    32  H    6.588027   5.123199   9.063296   8.727051  10.042034
    33  H    5.242218   4.209918   8.989689   8.352104   9.817612
    34  Cu   5.074193   3.296703   6.676516   6.250017   7.497780
    35  C    8.013262   7.356006   9.579069   9.186640   9.814544
    36  H    9.075212   8.333405  10.129697   9.873946  10.359120
    37  H    7.508459   6.927363   8.836443   8.382228   8.932819
    38  H    8.003837   7.649601  10.353849   9.815773  10.527383
    39  C    7.632524   6.608240   9.098704   8.809753   9.598998
    40  H    6.614149   5.670915   8.726454   8.282084   9.236245
    41  H    8.345986   7.319636  10.028582   9.782892  10.614844
    42  C    8.025510   6.577319   8.175536   8.164396   8.811615
    43  H    9.078106   7.633884   8.777985   8.901737   9.384542
    44  H    7.516443   6.070781   7.251605   7.217022   7.787398
    45  C    8.031734   6.244529   7.985992   8.107751   8.900497
    46  O    7.052462   5.141296   7.448454   7.448816   8.452794
    47  N    9.276545   7.364227   8.713931   9.048747   9.752499
    48  H    9.507539   7.456986   8.847116   9.255659  10.030429
    49  H   10.094769   8.255045   9.309064   9.707683  10.277635
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756236   0.000000
    28  H    2.808326   3.854289   0.000000
    29  H    3.865239   2.856036   4.225192   0.000000
    30  H    5.413842   4.946908   4.250522   2.564989   0.000000
    31  O    7.769167   8.247162   5.114590   6.829761   4.637115
    32  H    8.435567   8.760075   5.857259   7.155568   4.783154
    33  H    8.236023   8.857541   5.530393   7.520291   5.414868
    34  Cu   5.814102   6.246087   3.267685   5.028804   3.190459
    35  C    7.428849   7.883152   5.387644   7.889196   6.696800
    36  H    7.984113   8.274210   6.190581   8.328132   7.214377
    37  H    6.498719   7.048626   4.617926   7.366404   6.489142
    38  H    8.113171   8.729720   5.935934   8.784838   7.517082
    39  C    7.378540   7.696000   5.113453   7.161115   5.580182
    40  H    7.061066   7.550947   4.546613   6.953699   5.293423
    41  H    8.440570   8.699585   6.131464   7.962572   6.161933
    42  C    6.740008   6.730983   4.827883   5.995119   4.508782
    43  H    7.321326   7.149887   5.686855   6.514799   5.195358
    44  H    5.671413   5.692138   3.922868   5.231016   4.127343
    45  C    7.109720   6.950172   5.147935   5.579805   3.603635
    46  O    6.802931   6.781512   4.639364   5.180788   2.923200
    47  N    8.114299   7.722013   6.371699   6.109100   4.103979
    48  H    8.579255   8.121276   6.852148   6.192055   4.005854
    49  H    8.579771   8.109761   6.982574   6.684525   4.911769
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976602   0.000000
    33  H    0.975774   1.633303   0.000000
    34  Cu   2.006488   2.625606   2.703420   0.000000
    35  C    5.268897   5.423806   5.837992   4.735208   0.000000
    36  H    6.144759   6.183126   6.771909   5.601276   1.096614
    37  H    5.522459   5.832066   6.077576   4.635406   1.098037
    38  H    5.445106   5.632437   5.858533   5.207974   1.095696
    39  C    3.982259   4.008491   4.673904   3.613669   1.542031
    40  H    3.094064   3.314353   3.705134   2.811724   2.175992
    41  H    4.108901   3.908352   4.764407   4.219231   2.173547
    42  C    4.343670   4.293371   5.214235   3.487860   2.566228
    43  H    5.352332   5.197039   6.227943   4.565090   2.791532
    44  H    4.621439   4.769117   5.462656   3.308390   2.790967
    45  C    3.673884   3.420915   4.635056   3.030207   3.916928
    46  O    2.643316   2.511679   3.615474   1.979385   4.535825
    47  N    4.591630   4.101958   5.545255   4.213897   4.842404
    48  H    4.634838   4.033311   5.561600   4.453090   5.766531
    49  H    5.473175   4.972570   6.412607   5.078943   4.844843
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773387   0.000000
    38  H    1.766278   1.775530   0.000000
    39  C    2.191672   2.197737   2.183972   0.000000
    40  H    3.094227   2.544664   2.512961   1.101453   0.000000
    41  H    2.535017   3.096152   2.505216   1.098297   1.764662
    42  C    2.828187   2.834229   3.520326   1.558833   2.188963
    43  H    2.608615   3.155897   3.795057   2.183083   3.088820
    44  H    3.152104   2.612740   3.798900   2.183869   2.535074
    45  C    4.243119   4.234828   4.727884   2.552766   2.776474
    46  O    5.102320   4.735523   5.209193   3.110390   2.842001
    47  N    4.927948   5.285450   5.655393   3.540358   3.951431
    48  H    5.906853   6.210022   6.524905   4.382092   4.640297
    49  H    4.701814   5.351420   5.690903   3.745517   4.393753
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185363   0.000000
    43  H    2.531628   1.095548   0.000000
    44  H    3.086791   1.098597   1.766167   0.000000
    45  C    2.797054   1.514795   2.156270   2.129697   0.000000
    46  O    3.424630   2.464239   3.346876   2.748792   1.298128
    47  N    3.468886   2.467527   2.561007   3.185066   1.342386
    48  H    4.236453   3.403397   3.576767   4.048470   2.053663
    49  H    3.584404   2.656035   2.310800   3.434970   2.063766
                   46         47         48         49
    46  O    0.000000
    47  N    2.269419   0.000000
    48  H    2.490628   1.016654   0.000000
    49  H    3.199439   1.014286   1.740307   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.185663    1.287946    1.668668
      2          6           0        4.707967    1.992059    0.368552
      3          6           0        3.511772    1.321038   -0.245336
      4          6           0        2.155763    1.594694   -0.157334
      5          7           0        3.591610    0.153926   -1.020901
      6          6           0        2.337568   -0.251472   -1.374333
      7          7           0        1.436508    0.606834   -0.858469
      8          6           0        0.779961   -5.620362    0.544523
      9          6           0        0.140318   -4.511169    1.423632
     10          6           0       -0.358100   -3.331083    0.635625
     11          6           0        0.087553   -2.021467    0.548181
     12          7           0       -1.456616   -3.395171   -0.237783
     13          6           0       -1.658126   -2.175492   -0.812729
     14          7           0       -0.726552   -1.313712   -0.355258
     15          1           0        4.395916    1.283291    2.428850
     16          1           0        6.049214    1.819922    2.081318
     17          1           0        5.492355    0.251042    1.482263
     18          1           0        4.447464    3.032022    0.593480
     19          1           0        5.531284    2.027541   -0.357537
     20          1           0        1.673117    2.408499    0.359665
     21          1           0        4.454256   -0.308170   -1.290408
     22          1           0        2.121018   -1.120975   -1.973558
     23          1           0        0.061109   -6.050850   -0.164439
     24          1           0        1.633586   -5.234783   -0.024922
     25          1           0        1.138560   -6.434907    1.182294
     26          1           0        0.877760   -4.150373    2.149006
     27          1           0       -0.685127   -4.939192    2.009316
     28          1           0        0.908764   -1.558294    1.068792
     29          1           0       -2.011673   -4.225694   -0.417233
     30          1           0       -2.439378   -1.949863   -1.520332
     31          8           0       -0.501817    2.227331   -2.067818
     32          1           0       -1.345641    2.632800   -2.345862
     33          1           0        0.281561    2.630866   -2.486879
     34         29           0       -0.536303    0.550309   -0.966728
     35          6           0       -1.489410    2.830428    3.072436
     36          1           0       -2.341324    2.979202    3.746730
     37          1           0       -0.924459    1.960223    3.431962
     38          1           0       -0.845866    3.712946    3.159395
     39          6           0       -1.957858    2.640621    1.615594
     40          1           0       -1.082758    2.527399    0.956367
     41          1           0       -2.492040    3.539275    1.278955
     42          6           0       -2.887297    1.398127    1.466213
     43          1           0       -3.759451    1.515064    2.118822
     44          1           0       -2.349642    0.500110    1.799990
     45          6           0       -3.326952    1.178117    0.033417
     46          8           0       -2.482110    0.909633   -0.914894
     47          7           0       -4.626981    1.293598   -0.280574
     48          1           0       -4.937706    1.168939   -1.240520
     49          1           0       -5.325407    1.519031    0.419538
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2173090      0.1888346      0.1284212
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.0880317439 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50562.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000085   -0.000083    0.000105 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140581     A.U. after   11 cycles
            NFock= 11  Conv=0.55D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50562.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001080   -0.000007948   -0.000002305
      3        6           0.000011406    0.000017298    0.000001183
      4        6           0.000002116   -0.000003505   -0.000002471
      5        7          -0.000008792   -0.000003356   -0.000006321
      6        6           0.000004775   -0.000000525    0.000001908
      7        7          -0.000002232   -0.000015018    0.000014108
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000488    0.000004077   -0.000002087
     10        6          -0.000000590    0.000006083    0.000002272
     11        6           0.000005944    0.000003328   -0.000004522
     12        7          -0.000007613   -0.000004816   -0.000006644
     13        6           0.000006557   -0.000002019   -0.000005147
     14        7           0.000008964   -0.000024577    0.000018857
     15        1          -0.000000036   -0.000001005    0.000000511
     16        1           0.000000593   -0.000000024    0.000000478
     17        1           0.000001020   -0.000000588   -0.000001928
     18        1           0.000000120   -0.000000735   -0.000001096
     19        1          -0.000001197    0.000001194    0.000001409
     20        1           0.000000039    0.000000181    0.000002701
     21        1           0.000000317    0.000001116   -0.000002422
     22        1          -0.000000476    0.000001880    0.000001211
     23        1           0.000002197   -0.000000108   -0.000001075
     24        1          -0.000000797    0.000000460   -0.000000789
     25        1           0.000001330    0.000000695    0.000000432
     26        1          -0.000001716    0.000003195    0.000000645
     27        1          -0.000001226   -0.000000920    0.000002044
     28        1           0.000000027   -0.000003042    0.000004070
     29        1          -0.000001230    0.000002373   -0.000000164
     30        1          -0.000000375    0.000000172   -0.000001899
     31        8           0.000012351   -0.000045528    0.000015300
     32        1          -0.000005066    0.000003114   -0.000013916
     33        1           0.000004222    0.000013289    0.000003898
     34       29          -0.000021183    0.000049856   -0.000031135
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000000943    0.000000132    0.000001915
     37        1           0.000000007   -0.000000904    0.000000788
     38        1          -0.000003251   -0.000000609    0.000000852
     39        6          -0.000019111    0.000007497    0.000008028
     40        1           0.000002297   -0.000004203   -0.000001487
     41        1           0.000001283   -0.000000677   -0.000001654
     42        6           0.000015038    0.000004011   -0.000004827
     43        1          -0.000002646   -0.000001290    0.000001233
     44        1           0.000000355    0.000001487   -0.000003426
     45        6           0.000008230   -0.000029784    0.000007868
     46        8          -0.000006547    0.000019528    0.000005717
     47        7          -0.000006178    0.000015424   -0.000005929
     48        1           0.000000253   -0.000001330    0.000002102
     49        1          -0.000000918   -0.000000273    0.000002430
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000049856 RMS     0.000009035

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000025166 RMS     0.000003767
 Search for a local minimum.
 Step number  27 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27
 DE= -5.45D-07 DEPred=-8.08D-08 R= 6.74D+00
 Trust test= 6.74D+00 RLast= 9.41D-03 DXMaxT set to 3.75D-01
 ITU=  0  0  0 -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00085   0.00163   0.00194   0.00230   0.00232
     Eigenvalues ---    0.00235   0.00295   0.00511   0.00607   0.00659
     Eigenvalues ---    0.00931   0.01243   0.01337   0.01422   0.01554
     Eigenvalues ---    0.01849   0.01875   0.01924   0.01946   0.01988
     Eigenvalues ---    0.02060   0.02248   0.02273   0.02371   0.02425
     Eigenvalues ---    0.02722   0.03259   0.03573   0.03779   0.04019
     Eigenvalues ---    0.04055   0.04289   0.04631   0.04768   0.04980
     Eigenvalues ---    0.05062   0.05289   0.05320   0.05328   0.05346
     Eigenvalues ---    0.05353   0.05443   0.05473   0.05556   0.05569
     Eigenvalues ---    0.05740   0.07409   0.08157   0.09181   0.09460
     Eigenvalues ---    0.09631   0.11660   0.12130   0.12191   0.12747
     Eigenvalues ---    0.12974   0.13034   0.13322   0.14185   0.15461
     Eigenvalues ---    0.15904   0.15950   0.15984   0.15990   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16004   0.16007
     Eigenvalues ---    0.16014   0.16017   0.16028   0.16041   0.16056
     Eigenvalues ---    0.16095   0.16178   0.16208   0.16429   0.18137
     Eigenvalues ---    0.20955   0.21721   0.22041   0.22483   0.22912
     Eigenvalues ---    0.23157   0.23415   0.23747   0.24335   0.24609
     Eigenvalues ---    0.25204   0.25445   0.27014   0.27401   0.27868
     Eigenvalues ---    0.28588   0.30343   0.31814   0.32370   0.32938
     Eigenvalues ---    0.33495   0.33648   0.33838   0.33865   0.33890
     Eigenvalues ---    0.33950   0.33956   0.33987   0.34019   0.34058
     Eigenvalues ---    0.34120   0.34171   0.34188   0.34196   0.34230
     Eigenvalues ---    0.34242   0.36183   0.36288   0.36362   0.36407
     Eigenvalues ---    0.39654   0.40077   0.42672   0.42904   0.44940
     Eigenvalues ---    0.45093   0.45147   0.45180   0.45455   0.45622
     Eigenvalues ---    0.50193   0.50962   0.51461   0.51821   0.53545
     Eigenvalues ---    0.53900   0.56358   0.687591000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.02299655D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.61308   -0.62980   -0.24411    0.33293   -0.07210
 Iteration  1 RMS(Cart)=  0.00128430 RMS(Int)=  0.00000049
 Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00000   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00000   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00001   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00001   0.00000   0.00000   0.00000   4.72043
    R1        2.93624   0.00000  -0.00001   0.00001   0.00000   2.93624
    R2        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
    R3        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R4        2.07352   0.00000   0.00000   0.00000   0.00000   2.07352
    R5        2.83963   0.00000  -0.00002   0.00002   0.00000   2.83963
    R6        2.07007   0.00000   0.00001   0.00000   0.00000   2.07008
    R7        2.07553   0.00000   0.00000   0.00000   0.00000   2.07553
    R8        2.61943   0.00000   0.00000   0.00001   0.00001   2.61944
    R9        2.65238  -0.00001   0.00000  -0.00002  -0.00002   2.65236
   R10        2.66229   0.00000  -0.00003   0.00000  -0.00003   2.66226
   R11        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R12        2.57855   0.00000   0.00001   0.00001   0.00002   2.57856
   R13        1.91816   0.00000   0.00001   0.00000   0.00000   1.91817
   R14        2.54567   0.00000   0.00001   0.00000   0.00001   2.54569
   R15        2.03705   0.00000   0.00000   0.00000   0.00000   2.03705
   R16        3.73521  -0.00001  -0.00006  -0.00001  -0.00007   3.73514
   R17        2.93503   0.00000   0.00000  -0.00002  -0.00002   2.93501
   R18        2.07414   0.00000   0.00001   0.00000   0.00001   2.07415
   R19        2.07148   0.00000   0.00000   0.00000   0.00000   2.07148
   R20        2.06908   0.00000   0.00000   0.00000   0.00000   2.06908
   R21        2.84212   0.00000  -0.00001   0.00002   0.00001   2.84214
   R22        2.07023   0.00000   0.00000   0.00000   0.00000   2.07023
   R23        2.07663   0.00000   0.00001   0.00000   0.00001   2.07663
   R24        2.61940  -0.00001  -0.00001  -0.00001  -0.00002   2.61938
   R25        2.65484   0.00001   0.00003   0.00000   0.00003   2.65487
   R26        2.65900   0.00000  -0.00001   0.00001   0.00000   2.65901
   R27        2.03526   0.00000   0.00000   0.00000   0.00000   2.03526
   R28        2.57640   0.00000  -0.00001   0.00000  -0.00001   2.57639
   R29        1.91792   0.00000   0.00000  -0.00001  -0.00001   1.91791
   R30        2.54922   0.00000   0.00001  -0.00001   0.00000   2.54923
   R31        2.03702   0.00000   0.00000   0.00000   0.00000   2.03702
   R32        3.72457   0.00001   0.00002   0.00001   0.00003   3.72460
   R33        1.84551   0.00000   0.00001  -0.00001   0.00000   1.84551
   R34        1.84395   0.00000   0.00002  -0.00001   0.00001   1.84395
   R35        3.79171   0.00000  -0.00010   0.00002  -0.00008   3.79163
   R36        3.74049  -0.00001  -0.00001   0.00000   0.00000   3.74049
   R37        2.07230   0.00000   0.00001  -0.00001   0.00000   2.07230
   R38        2.07499   0.00000   0.00000   0.00000   0.00000   2.07499
   R39        2.07057   0.00000   0.00000   0.00001   0.00001   2.07057
   R40        2.91402  -0.00001  -0.00001  -0.00001  -0.00002   2.91399
   R41        2.08145   0.00000  -0.00001   0.00000  -0.00001   2.08143
   R42        2.07548   0.00000   0.00000   0.00000   0.00000   2.07548
   R43        2.94577   0.00001   0.00003   0.00000   0.00003   2.94580
   R44        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R45        2.07605   0.00000   0.00001   0.00000   0.00000   2.07605
   R46        2.86255  -0.00001  -0.00001   0.00000  -0.00001   2.86254
   R47        2.45311   0.00001   0.00003  -0.00001   0.00002   2.45313
   R48        2.53674  -0.00001  -0.00004   0.00001  -0.00003   2.53671
   R49        1.92120   0.00000   0.00000   0.00000   0.00000   1.92120
   R50        1.91672   0.00000   0.00000   0.00000   0.00000   1.91673
    A1        1.93981   0.00000   0.00000   0.00000   0.00000   1.93981
    A2        1.91519   0.00000   0.00001   0.00001   0.00002   1.91522
    A3        1.95198   0.00000   0.00000  -0.00002  -0.00002   1.95196
    A4        1.88483   0.00000   0.00000   0.00000   0.00000   1.88483
    A5        1.89143   0.00000   0.00000   0.00000   0.00000   1.89143
    A6        1.87831   0.00000  -0.00001   0.00001   0.00000   1.87832
    A7        1.96515   0.00000   0.00000   0.00001   0.00000   1.96515
    A8        1.90870   0.00000   0.00000  -0.00001  -0.00001   1.90870
    A9        1.91488   0.00000   0.00003  -0.00002   0.00001   1.91489
   A10        1.89496   0.00000  -0.00004   0.00001  -0.00003   1.89494
   A11        1.91886   0.00000   0.00002   0.00001   0.00003   1.91889
   A12        1.85807   0.00000  -0.00001   0.00000  -0.00001   1.85806
   A13        2.29782  -0.00001  -0.00009  -0.00001  -0.00010   2.29771
   A14        2.15529   0.00001   0.00008   0.00002   0.00010   2.15540
   A15        1.82853   0.00000   0.00001  -0.00001   0.00000   1.82853
   A16        1.90647   0.00000   0.00000   0.00001   0.00001   1.90648
   A17        2.23618   0.00000  -0.00002  -0.00001  -0.00003   2.23615
   A18        2.14046   0.00000   0.00002  -0.00001   0.00002   2.14048
   A19        1.91548   0.00000  -0.00002   0.00001  -0.00001   1.91547
   A20        2.18169   0.00000   0.00002   0.00000   0.00002   2.18171
   A21        2.18588   0.00000   0.00000   0.00000  -0.00001   2.18587
   A22        1.90313   0.00000   0.00000   0.00000   0.00000   1.90313
   A23        2.17518   0.00000  -0.00002   0.00000  -0.00002   2.17516
   A24        2.20487   0.00000   0.00002   0.00000   0.00002   2.20489
   A25        1.87115   0.00000   0.00001  -0.00001   0.00000   1.87114
   A26        2.16141   0.00000   0.00013   0.00001   0.00014   2.16155
   A27        2.25030   0.00000  -0.00013   0.00000  -0.00013   2.25018
   A28        1.95625   0.00000   0.00002   0.00001   0.00003   1.95628
   A29        1.94286   0.00000   0.00001   0.00000   0.00001   1.94287
   A30        1.91396   0.00000  -0.00001   0.00001   0.00000   1.91396
   A31        1.88855   0.00000   0.00001  -0.00001   0.00000   1.88855
   A32        1.87440   0.00000  -0.00003  -0.00001  -0.00004   1.87436
   A33        1.88517   0.00000   0.00000   0.00000   0.00000   1.88518
   A34        1.98261   0.00000   0.00003   0.00003   0.00006   1.98267
   A35        1.91001   0.00000  -0.00001  -0.00001  -0.00002   1.91000
   A36        1.91013   0.00000   0.00002  -0.00003  -0.00001   1.91012
   A37        1.88766   0.00000  -0.00002   0.00001  -0.00001   1.88765
   A38        1.91339   0.00000  -0.00002   0.00000  -0.00002   1.91337
   A39        1.85565   0.00000   0.00000  -0.00001  -0.00001   1.85564
   A40        2.30209   0.00000   0.00002  -0.00001   0.00001   2.30211
   A41        2.15205   0.00001  -0.00003   0.00004   0.00001   2.15206
   A42        1.82893   0.00000   0.00001  -0.00004  -0.00002   1.82891
   A43        1.90680   0.00000   0.00000   0.00001   0.00001   1.90681
   A44        2.24078   0.00000   0.00001  -0.00002  -0.00001   2.24077
   A45        2.13555   0.00000  -0.00001   0.00000  -0.00001   2.13554
   A46        1.91446   0.00001  -0.00002   0.00005   0.00003   1.91448
   A47        2.18326   0.00000   0.00000  -0.00002  -0.00003   2.18324
   A48        2.18545   0.00000   0.00002  -0.00003   0.00000   2.18544
   A49        1.90332  -0.00001   0.00001  -0.00004  -0.00003   1.90329
   A50        2.17876   0.00000   0.00001   0.00003   0.00003   2.17880
   A51        2.20110   0.00000  -0.00002   0.00002   0.00000   2.20110
   A52        1.87125   0.00000   0.00000   0.00002   0.00001   1.87126
   A53        2.23833   0.00000   0.00004  -0.00003   0.00001   2.23834
   A54        2.17198   0.00000  -0.00004   0.00000  -0.00004   2.17194
   A55        1.98199   0.00000  -0.00005   0.00001  -0.00004   1.98195
   A56        2.08105   0.00002   0.00012   0.00010   0.00022   2.08127
   A57        2.20821  -0.00003  -0.00002  -0.00013  -0.00015   2.20806
   A58        1.67739   0.00000  -0.00001   0.00002   0.00001   1.67741
   A59        1.55980   0.00000   0.00009   0.00003   0.00012   1.55991
   A60        2.91542   0.00000   0.00018  -0.00002   0.00016   2.91558
   A61        2.86636   0.00000   0.00011   0.00004   0.00014   2.86650
   A62        1.63952   0.00000  -0.00013  -0.00003  -0.00016   1.63936
   A63        1.45004   0.00000  -0.00002  -0.00001  -0.00004   1.45001
   A64        1.88167   0.00000  -0.00003   0.00000  -0.00003   1.88164
   A65        1.87361   0.00000  -0.00002   0.00000  -0.00002   1.87359
   A66        1.94080   0.00000   0.00001  -0.00001   0.00000   1.94080
   A67        1.88614   0.00000   0.00003  -0.00001   0.00002   1.88616
   A68        1.94775   0.00000   0.00001  -0.00001   0.00000   1.94775
   A69        1.93109   0.00000  -0.00001   0.00003   0.00002   1.93111
   A70        1.91425   0.00000   0.00005  -0.00001   0.00004   1.91429
   A71        1.91412   0.00000   0.00003  -0.00001   0.00002   1.91413
   A72        1.94956   0.00000   0.00000   0.00000   0.00000   1.94956
   A73        1.86197   0.00000  -0.00002  -0.00001  -0.00003   1.86194
   A74        1.91179   0.00000   0.00000   0.00001   0.00001   1.91180
   A75        1.91008   0.00000  -0.00005   0.00002  -0.00003   1.91005
   A76        1.90975   0.00000  -0.00003  -0.00001  -0.00004   1.90971
   A77        1.90776   0.00000   0.00001   0.00000   0.00001   1.90777
   A78        1.96001   0.00000   0.00001   0.00004   0.00004   1.96005
   A79        1.87117   0.00000   0.00002  -0.00001   0.00002   1.87118
   A80        1.92612   0.00000   0.00006  -0.00002   0.00003   1.92615
   A81        1.88672   0.00000  -0.00006   0.00000  -0.00007   1.88666
   A82        2.13190  -0.00001  -0.00011   0.00002  -0.00009   2.13182
   A83        2.08269   0.00001   0.00008  -0.00002   0.00006   2.08276
   A84        2.06826   0.00000   0.00003   0.00000   0.00003   2.06829
   A85        2.10169   0.00000   0.00001   0.00001   0.00002   2.10170
   A86        2.12296   0.00000  -0.00002   0.00000  -0.00002   2.12294
   A87        2.05844   0.00000   0.00001  -0.00001   0.00000   2.05844
   A88        2.74306   0.00000   0.00010   0.00001   0.00011   2.74317
   A89        2.38612   0.00001  -0.00017  -0.00003  -0.00021   2.38592
    D1       -1.04701   0.00000  -0.00004  -0.00003  -0.00007  -1.04708
    D2        1.06119   0.00000  -0.00009  -0.00002  -0.00011   1.06108
    D3        3.09308   0.00000  -0.00008  -0.00003  -0.00011   3.09297
    D4       -3.13056   0.00000  -0.00004  -0.00004  -0.00008  -3.13064
    D5       -1.02236   0.00000  -0.00009  -0.00003  -0.00012  -1.02248
    D6        1.00954   0.00000  -0.00008  -0.00004  -0.00013   1.00941
    D7        1.06951   0.00000  -0.00004  -0.00004  -0.00008   1.06943
    D8       -3.10547   0.00000  -0.00009  -0.00003  -0.00012  -3.10559
    D9       -1.07358   0.00000  -0.00008  -0.00005  -0.00013  -1.07371
   D10        1.68956   0.00000   0.00003  -0.00024  -0.00021   1.68935
   D11       -1.38274   0.00000  -0.00010  -0.00020  -0.00030  -1.38303
   D12       -0.42649   0.00000   0.00005  -0.00024  -0.00019  -0.42668
   D13        2.78440   0.00000  -0.00008  -0.00020  -0.00027   2.78412
   D14       -2.45277   0.00000   0.00007  -0.00025  -0.00018  -2.45294
   D15        0.75812   0.00000  -0.00005  -0.00021  -0.00026   0.75786
   D16       -3.07527   0.00000  -0.00004   0.00001  -0.00003  -3.07530
   D17        0.05371   0.00000  -0.00020   0.00005  -0.00015   0.05356
   D18        0.00657   0.00000   0.00007  -0.00003   0.00004   0.00661
   D19        3.13555   0.00000  -0.00009   0.00001  -0.00007   3.13548
   D20        3.08425   0.00000   0.00004  -0.00004  -0.00001   3.08424
   D21       -0.07424   0.00000   0.00006   0.00000   0.00006  -0.07418
   D22       -0.00382   0.00000  -0.00006  -0.00001  -0.00006  -0.00388
   D23        3.12088   0.00000  -0.00003   0.00003   0.00000   3.12088
   D24       -0.00706   0.00000  -0.00005   0.00005   0.00000  -0.00707
   D25        3.10921   0.00000   0.00025   0.00006   0.00031   3.10952
   D26       -3.13687   0.00000   0.00009   0.00001   0.00010  -3.13677
   D27       -0.02060   0.00000   0.00039   0.00003   0.00042  -0.02018
   D28       -0.00048   0.00000   0.00002   0.00004   0.00006  -0.00041
   D29        3.13848   0.00000   0.00006   0.00003   0.00009   3.13857
   D30       -3.12513   0.00000   0.00000   0.00000   0.00000  -3.12513
   D31        0.01383   0.00000   0.00003  -0.00001   0.00003   0.01385
   D32        0.00455   0.00000   0.00002  -0.00005  -0.00004   0.00452
   D33       -3.11000  -0.00001  -0.00031  -0.00007  -0.00038  -3.11038
   D34       -3.13435   0.00000  -0.00002  -0.00005  -0.00007  -3.13441
   D35        0.03428   0.00000  -0.00034  -0.00006  -0.00041   0.03387
   D36       -2.21923   0.00000   0.00081   0.00036   0.00117  -2.21806
   D37        1.18101   0.00000   0.00067   0.00030   0.00097   1.18198
   D38        0.23511   0.00000   0.00086   0.00019   0.00105   0.23616
   D39        0.89127   0.00000   0.00119   0.00038   0.00156   0.89283
   D40       -1.99168   0.00001   0.00104   0.00032   0.00136  -1.99032
   D41       -2.93758   0.00000   0.00123   0.00021   0.00144  -2.93614
   D42       -1.08268   0.00000  -0.00015  -0.00002  -0.00017  -1.08285
   D43        3.08907   0.00000  -0.00014  -0.00004  -0.00018   3.08889
   D44        1.06204   0.00000  -0.00015  -0.00001  -0.00016   1.06188
   D45        1.03529   0.00000  -0.00012  -0.00002  -0.00014   1.03515
   D46       -1.07615   0.00000  -0.00011  -0.00005  -0.00016  -1.07630
   D47       -3.10318   0.00000  -0.00012  -0.00002  -0.00013  -3.10331
   D48        3.12038   0.00000  -0.00012  -0.00001  -0.00014   3.12025
   D49        1.00895   0.00000  -0.00011  -0.00004  -0.00015   1.00880
   D50       -1.01808   0.00000  -0.00012  -0.00001  -0.00013  -1.01821
   D51       -1.92927   0.00000  -0.00111  -0.00047  -0.00158  -1.93085
   D52        1.19342   0.00000  -0.00091  -0.00046  -0.00137   1.19205
   D53        0.19467   0.00000  -0.00112  -0.00046  -0.00157   0.19309
   D54       -2.96583   0.00000  -0.00092  -0.00045  -0.00136  -2.96719
   D55        2.21099   0.00000  -0.00114  -0.00046  -0.00160   2.20939
   D56       -0.94950   0.00000  -0.00094  -0.00045  -0.00139  -0.95089
   D57        3.12738   0.00000   0.00017   0.00003   0.00021   3.12758
   D58       -0.02575   0.00000   0.00010   0.00004   0.00015  -0.02560
   D59        0.00212   0.00000   0.00000   0.00002   0.00002   0.00215
   D60        3.13219   0.00000  -0.00007   0.00003  -0.00004   3.13215
   D61       -3.13234   0.00000  -0.00013  -0.00002  -0.00015  -3.13249
   D62        0.00299   0.00000  -0.00020  -0.00005  -0.00024   0.00274
   D63       -0.00530   0.00000   0.00003  -0.00001   0.00001  -0.00529
   D64        3.13003   0.00000  -0.00004  -0.00004  -0.00008   3.12995
   D65        0.00177   0.00000  -0.00002  -0.00003  -0.00005   0.00172
   D66       -3.08018   0.00000   0.00022   0.00012   0.00034  -3.07984
   D67       -3.12913   0.00000   0.00004  -0.00004   0.00000  -3.12912
   D68        0.07211   0.00000   0.00028   0.00011   0.00039   0.07250
   D69        0.00663   0.00000  -0.00004  -0.00001  -0.00005   0.00659
   D70       -3.13744   0.00000  -0.00003  -0.00004  -0.00007  -3.13751
   D71       -3.12868   0.00000   0.00003   0.00002   0.00005  -3.12863
   D72        0.01042   0.00000   0.00004  -0.00001   0.00002   0.01045
   D73       -0.00511   0.00000   0.00004   0.00002   0.00006  -0.00506
   D74        3.07968   0.00000  -0.00019  -0.00012  -0.00031   3.07937
   D75        3.13900   0.00000   0.00003   0.00005   0.00008   3.13908
   D76       -0.05939   0.00000  -0.00020  -0.00009  -0.00028  -0.05967
   D77        0.55394   0.00000  -0.00030  -0.00014  -0.00044   0.55350
   D78        2.46974   0.00000   0.00019   0.00008   0.00027   2.47001
   D79       -2.44456   0.00000  -0.00042  -0.00010  -0.00052  -2.44508
   D80       -2.51855   0.00000  -0.00003   0.00003   0.00000  -2.51855
   D81       -0.60275   0.00001   0.00047   0.00025   0.00072  -0.60204
   D82        0.76613   0.00000  -0.00015   0.00007  -0.00008   0.76605
   D83       -3.09167   0.00000  -0.00014  -0.00021  -0.00035  -3.09202
   D84        1.26042  -0.00001  -0.00061  -0.00043  -0.00104   1.25938
   D85       -0.13432   0.00000   0.00003  -0.00023  -0.00021  -0.13453
   D86        0.22655   0.00000  -0.00053  -0.00006  -0.00058   0.22597
   D87       -1.70455   0.00000  -0.00100  -0.00028  -0.00127  -1.70582
   D88       -3.09929   0.00000  -0.00036  -0.00009  -0.00044  -3.09973
   D89       -0.37981   0.00000   0.00031  -0.00012   0.00019  -0.37962
   D90        2.78862   0.00000   0.00035  -0.00012   0.00023   2.78885
   D91        1.44166   0.00000   0.00015  -0.00015   0.00000   1.44166
   D92       -1.67309   0.00000   0.00019  -0.00015   0.00004  -1.67305
   D93       -1.97372   0.00000   0.00024  -0.00012   0.00012  -1.97360
   D94        1.19472   0.00000   0.00028  -0.00012   0.00016   1.19488
   D95        3.10861   0.00000   0.00010   0.00000   0.00010   3.10871
   D96        1.06923   0.00000   0.00008   0.00002   0.00011   1.06933
   D97       -1.05155   0.00000   0.00013   0.00001   0.00014  -1.05141
   D98       -1.07276   0.00000   0.00008  -0.00001   0.00007  -1.07269
   D99       -3.11214   0.00000   0.00006   0.00001   0.00007  -3.11206
   D100       1.05027   0.00000   0.00011   0.00000   0.00011   1.05038
   D101       1.02810   0.00000   0.00012  -0.00001   0.00011   1.02822
   D102      -1.01128   0.00000   0.00010   0.00002   0.00012  -1.01116
   D103      -3.13205   0.00000   0.00015   0.00000   0.00015  -3.13190
   D104       1.02211   0.00000   0.00039  -0.00011   0.00029   1.02239
   D105      -1.02210   0.00000   0.00038  -0.00010   0.00028  -1.02182
   D106      -3.11593   0.00000   0.00045  -0.00012   0.00033  -3.11559
   D107      -3.13663   0.00000   0.00045  -0.00011   0.00034  -3.13629
   D108       1.10234   0.00000   0.00044  -0.00010   0.00034   1.10268
   D109      -0.99148   0.00000   0.00051  -0.00012   0.00039  -0.99109
   D110      -1.10100   0.00000   0.00039  -0.00011   0.00029  -1.10071
   D111       3.13797   0.00000   0.00038  -0.00010   0.00028   3.13826
   D112       1.04415   0.00000   0.00045  -0.00012   0.00033   1.04448
   D113       1.10031   0.00000  -0.00017   0.00013  -0.00004   1.10027
   D114      -2.01331   0.00000  -0.00018   0.00003  -0.00015  -2.01346
   D115      -3.04697   0.00000  -0.00016   0.00012  -0.00004  -3.04700
   D116       0.12260   0.00000  -0.00017   0.00003  -0.00014   0.12246
   D117      -1.00569   0.00000  -0.00014   0.00010  -0.00004  -1.00573
   D118       2.16387   0.00000  -0.00015   0.00001  -0.00014   2.16373
   D119       3.11879   0.00000   0.00003   0.00006   0.00008   3.11888
   D120      -0.00706   0.00000   0.00009   0.00000   0.00010  -0.00697
   D121       0.00415   0.00000   0.00002  -0.00004  -0.00002   0.00413
   D122      -3.12171   0.00000   0.00008  -0.00009  -0.00001  -3.12171
         Item               Value     Threshold  Converged?
 Maximum Force            0.000025     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.005147     0.001800     NO 
 RMS     Displacement     0.001284     0.001200     NO 
 Predicted change in Energy=-3.158838D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.154590    2.790767    0.365242
      3          6           0       -2.908215    2.075649   -0.074259
      4          6           0       -2.584873    0.728349   -0.114662
      5          7           0       -1.739587    2.736461   -0.483695
      6          6           0       -0.762506    1.822232   -0.750911
      7          7           0       -1.246800    0.584504   -0.531323
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.207005    1.129635    3.066873
     10          6           0        2.586228    0.324573    1.958492
     11          6           0        1.277002    0.212016    1.517390
     12          7           0        3.326085   -0.507465    1.101723
     13          6           0        2.491551   -1.093261    0.196645
     14          7           0        1.230666   -0.670011    0.422051
     15          1           0       -3.902690    2.481228    2.529793
     16          1           0       -4.995782    3.809530    2.102113
     17          1           0       -3.246682    4.031024    1.954003
     18          1           0       -5.001727    2.101953    0.276497
     19          1           0       -4.363573    3.629908   -0.311871
     20          1           0       -3.210511   -0.114043    0.133266
     21          1           0       -1.643068    3.742223   -0.580931
     22          1           0        0.231959    2.068760   -1.085974
     23          1           0        4.967678    1.918936    1.982457
     24          1           0        3.549531    2.988930    1.936629
     25          1           0        4.511236    2.841579    3.418566
     26          1           0        2.400125    1.540013    3.683883
     27          1           0        3.790428    0.467642    3.721838
     28          1           0        0.394873    0.686756    1.912895
     29          1           0        4.330487   -0.645991    1.146891
     30          1           0        2.802846   -1.781088   -0.572742
     31          8           0       -1.529550   -1.632993   -2.219229
     32          1           0       -1.451968   -2.515187   -2.630894
     33          1           0       -2.115716   -1.024837   -2.707796
     34         29           0       -0.323645   -1.156170   -0.688131
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.805008   -4.483414    3.072029
     37          1           0       -2.451171   -2.746110    3.109684
     38          1           0       -3.943118   -3.340383    2.352384
     39          6           0       -2.157768   -3.675934    1.140077
     40          1           0       -2.275123   -2.740141    0.571126
     41          1           0       -2.628091   -4.468891    0.543190
     42          6           0       -0.641535   -3.990977    1.318407
     43          1           0       -0.527118   -4.924792    1.879765
     44          1           0       -0.172578   -3.194878    1.912736
     45          6           0        0.086835   -4.080054   -0.006786
     46          8           0        0.187691   -3.064536   -0.809106
     47          7           0        0.621397   -5.251572   -0.385921
     48          1           0        1.096615   -5.334942   -1.280796
     49          1           0        0.555355   -6.079646    0.196068
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553790   0.000000
     3  C    2.542912   1.502665   0.000000
     4  C    3.550722   2.635884   1.386145   0.000000
     5  N    3.325997   2.560445   1.403568   2.209798   0.000000
     6  C    4.443245   3.700012   2.264100   2.218651   1.364518
     7  N    4.572321   3.758546   2.278755   1.408807   2.208173
     8  C    8.270346   8.568619   7.502265   7.378888   6.612584
     9  C    7.688906   8.015687   6.939565   6.620350   6.297396
    10  C    7.288082   7.352495   6.114511   5.585811   5.522152
    11  C    6.179424   6.122057   4.850001   4.224248   4.413273
    12  N    8.346695   8.208608   6.849957   6.160053   6.220744
    13  C    8.060927   7.699694   6.266806   5.402338   5.747362
    14  N    6.768378   6.401656   4.991524   4.099001   4.609429
    15  H    1.096175   2.201033   2.816835   3.435457   3.718234
    16  H    1.094989   2.182248   3.478632   4.496694   4.294262
    17  H    1.097260   2.210587   2.837586   3.952850   3.144773
    18  H    2.177784   1.095437   2.122855   2.807308   3.409112
    19  H    2.184487   1.098323   2.142486   3.409063   2.777241
    20  H    3.912083   3.063171   2.220179   1.078200   3.266440
    21  H    3.441114   2.847499   2.152855   3.191840   1.015050
    22  H    5.335025   4.676444   3.299138   3.267214   2.166924
    23  H    9.137228   9.305441   8.141519   7.928204   7.192889
    24  H    7.619047   7.865240   6.824972   6.851929   5.822069
    25  H    8.732122   9.188139   8.236184   8.203914   7.369632
    26  H    6.952016   7.452654   6.526026   6.319647   5.994782
    27  H    8.562470   8.932354   7.865612   7.445210   7.308565
    28  H    5.171176   5.245923   4.097340   3.604386   3.807999
    29  H    9.302158   9.187971   7.829262   7.162579   7.137619
    30  H    8.876070   8.377803   6.909351   5.961093   6.407019
    31  O    6.870304   5.756733   4.500626   3.334493   4.706201
    32  H    7.784408   6.665894   5.452781   4.258571   5.680934
    33  H    6.567274   5.306543   4.144464   3.165140   4.385825
    34  Cu   6.342792   5.600361   4.183479   2.998905   4.147200
    35  C    6.993311   6.812342   6.187626   5.023180   7.051936
    36  H    7.989416   7.877930   7.275375   6.112768   8.118184
    37  H    6.394352   6.410195   5.796183   4.741956   6.593733
    38  H    6.669856   6.448601   6.024369   4.948305   7.058820
    39  C    7.271216   6.812187   5.926085   4.599402   6.627996
    40  H    6.430287   5.845145   4.899914   3.549179   5.602911
    41  H    8.011354   7.420546   6.579568   5.238887   7.332192
    42  C    8.076534   7.696891   6.624297   5.301159   7.050654
    43  H    8.959520   8.659226   7.648137   6.337989   8.108689
    44  H    7.577550   7.353849   6.261814   5.032019   6.586288
    45  C    8.669351   8.083086   6.845989   5.501855   7.073058
    46  O    8.100514   7.383702   6.045339   4.749246   6.121426
    47  N   10.004802   9.383683   8.139009   6.790670   8.330215
    48  H   10.534219   9.813854   8.509480   7.188652   8.592262
    49  H   10.587976  10.044721   8.864436   7.503758   9.135239
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347119   0.000000
     8  C    5.912662   6.417996   0.000000
     9  C    5.550872   5.751570   1.553143   0.000000
    10  C    4.560468   4.578083   2.558226   1.503993   0.000000
    11  C    3.449287   3.271933   3.665541   2.639665   1.386114
    12  N    5.057304   4.976999   3.249931   2.560486   1.404895
    13  C    4.470666   4.161742   4.433037   3.700182   2.263476
    14  N    3.399978   2.936080   4.650794   3.760282   2.277586
    15  H    4.588905   4.474567   8.017137   7.256929   6.861750
    16  H    5.478114   5.602736   9.245695   8.683221   8.345804
    17  H    4.285610   4.696261   7.587049   7.162863   6.910907
    18  H    4.370904   4.129734   9.398040   8.724384   7.972782
    19  H    4.053163   4.363132   9.050117   8.659153   8.023685
    20  H    3.244018   2.187649   8.080118   7.165004   6.093112
    21  H    2.119116   3.182873   6.717419   6.607216   6.001329
    22  H    1.077963   2.167344   5.330866   5.194130   4.225345
    23  H    6.349461   6.835168   1.097591   2.213351   2.865985
    24  H    5.213226   5.905662   1.096181   2.202670   2.833237
    25  H    6.799703   7.338323   1.094911   2.180702   3.488953
    26  H    5.454290   5.655176   2.178236   1.095521   2.118703
    27  H    6.524539   6.593686   2.180833   1.098907   2.140083
    28  H    3.118444   2.946141   4.098853   3.071790   2.221552
    29  H    5.969285   5.952869   3.264275   2.846294   2.154792
    30  H    5.072218   4.690136   5.300595   4.677868   3.299678
    31  O    3.831826   2.801119   8.370415   7.616425   6.182641
    32  H    4.777332   3.749451   8.999776   8.213118   6.740455
    33  H    3.710306   2.842890   8.805388   8.143703   6.760431
    34  Cu   3.011216   1.976550   6.488501   5.638302   4.202924
    35  C    6.626586   5.380250   9.108031   7.698515   6.721257
    36  H    7.651658   6.410613   9.692381   8.225001   7.309045
    37  H    6.214944   5.079413   8.288910   6.858439   6.010801
    38  H    6.811705   5.566924   9.828359   8.462613   7.497961
    39  C    5.979333   4.666345   8.768767   7.455657   6.259342
    40  H    4.985081   3.650494   8.368704   7.159444   5.911851
    41  H    6.688298   5.347836   9.754515   8.471175   7.222846
    42  C    6.171718   4.972210   7.972324   6.639959   5.426982
    43  H    7.245564   6.056702   8.602200   7.211726   6.103684
    44  H    5.710904   4.627213   6.987936   5.608478   4.472096
    45  C    6.009333   4.879736   7.958967   6.806151   5.432313
    46  O    4.978630   3.930702   7.443822   6.459917   4.989853
    47  N    7.217140   6.129526   8.815355   7.702399   6.360049
    48  H    7.413652   6.410393   9.053253   8.071351   6.688949
    49  H    8.066796   6.941740   9.394288   8.200396   6.945834
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211148   0.000000
    13  C    2.218839   1.363368   0.000000
    14  N    1.407085   2.208882   1.348992   0.000000
    15  H    5.744866   7.951532   7.688099   6.381554   0.000000
    16  H    7.254780   9.428187   9.150319   7.852233   1.772610
    17  H    5.936258   8.032779   7.891383   6.670326   1.778692
    18  H    6.673388   8.765987   8.146471   6.822587   2.535561
    19  H    6.844287   8.845731   8.340242   7.093903   3.099505
    20  H    4.707428   6.619651   5.785879   4.485147   3.599706
    21  H    5.039060   6.751567   6.409494   5.360237   4.046307
    22  H    3.364092   4.582202   4.092584   3.282137   5.508105
    23  H    4.092792   3.059075   4.288783   4.806534   8.905008
    24  H    3.612672   3.601635   4.561925   4.589002   7.493010
    25  H    4.581412   4.241278   5.472008   5.663260   8.468407
    26  H    2.778250   3.423028   4.370734   4.109914   6.476364
    27  H    3.352946   2.833981   4.068228   4.328421   8.041117
    28  H    1.077011   3.267441   3.241918   2.182197   4.697845
    29  H    3.193309   1.014915   2.117712   3.183530   8.914994
    30  H    3.266393   2.167886   1.077946   2.166992   8.529788
    31  O    5.024253   5.989385   4.721971   3.939858   6.716533
    32  H    5.665084   6.386953   5.056500   4.463370   7.589658
    33  H    5.558105   6.662830   5.446775   4.595662   6.551191
    34  Cu   3.049316   4.116422   2.951629   1.970973   6.032849
    35  C    5.691416   7.050391   6.338167   5.430961   6.119646
    36  H    6.413016   7.568394   6.914804   6.152324   7.071434
    37  H    5.018484   6.513074   5.970612   5.008940   5.456029
    38  H    6.369177   7.901323   7.148548   6.133932   5.824455
    39  C    5.201555   6.333508   5.401521   4.586134   6.548795
    40  H    4.714683   6.053090   5.057037   4.074090   5.809307
    41  H    6.173306   7.173359   6.142125   5.416287   7.339983
    42  C    4.624449   5.284299   4.412633   3.916299   7.347927
    43  H    5.456461   5.913147   5.160028   4.828861   8.164935
    44  H    3.723508   4.485597   3.802544   3.250567   6.820021
    45  C    4.707598   4.948224   3.839918   3.622242   8.087087
    46  O    4.163529   4.476538   3.194562   2.887436   7.657347
    47  N    5.822646   5.659945   4.596565   4.691985   9.421516
    48  H    6.215394   5.826789   4.703247   4.967819  10.030262
    49  H    6.469288   6.288590   5.349102   5.456305   9.930207
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769279   0.000000
    18  H    2.499746   3.100890   0.000000
    19  H    2.501854   2.557836   1.757289   0.000000
    20  H    4.738985   4.527468   2.853000   3.942698   0.000000
    21  H    4.294642   3.013448   3.834874   2.736083   4.223475
    22  H    6.365804   5.019251   5.408225   4.914807   4.254617
    23  H   10.141953   8.481593  10.115969   9.760308   8.627588
    24  H    8.586219   6.875665   8.755957   8.251292   7.653674
    25  H    9.646418   7.984048  10.045701   9.659185   8.896868
    26  H    7.896338   6.409684   8.167831   8.129042   6.842661
    27  H    9.538827   8.083554   9.583493   9.631120   7.888558
    28  H    6.232711   4.944364   5.814110   6.021174   4.099652
    29  H   10.379953   8.940883   9.767241   9.797856   7.627388
    30  H    9.961349   8.761385   8.758458   8.983568   6.279964
    31  O    7.765940   7.241926   5.677542   6.274379   3.266049
    32  H    8.658062   8.191163   6.509355   7.184533   4.061841
    33  H    7.402778   6.969446   5.197296   5.697365   3.178011
    34  Cu   7.366988   6.513985   5.781897   6.274483   3.177219
    35  C    7.670266   7.611369   6.435189   7.853719   4.185850
    36  H    8.632101   8.598879   7.483825   8.927817   5.281304
    37  H    7.103989   6.920836   6.167333   7.484513   4.045175
    38  H    7.231321   7.414943   5.920218   7.473955   3.983776
    39  C    8.063003   7.825945   6.497527   7.768466   3.848247
    40  H    7.255626   6.978893   5.564805   6.761570   2.821890
    41  H    8.750341   8.638379   6.991514   8.326678   4.412704
    42  C    8.967808   8.458325   7.564433   8.636508   4.799460
    43  H    9.813602   9.359924   8.483380   9.628320   5.778768
    44  H    8.506521   7.852737   7.352168   8.312101   4.678364
    45  C    9.619044   8.985912   8.011924   8.907454   5.159588
    46  O    9.088255   8.353241   7.402783   8.110291   4.597961
    47  N   10.947447  10.324915   9.280768  10.185092   6.430185
    48  H   11.497076  10.818940   9.742810  10.541394   6.914383
    49  H   11.499737  10.944015   9.890712  10.896297   7.055077
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563450   0.000000
    23  H    7.321017   5.644887   0.000000
    24  H    5.819677   4.581389   1.777112   0.000000
    25  H    7.394768   6.261017   1.766923   1.772773   0.000000
    26  H    6.275809   5.266123   3.103346   2.544286   2.494245
    27  H    7.665480   6.192038   2.552962   3.098693   2.499423
    28  H    4.439398   3.306008   4.736418   3.905437   4.884133
    29  H    7.610858   5.399397   2.771828   3.800820   4.166092
    30  H    7.090359   4.657703   4.990563   5.441283   6.341781
    31  O    5.620485   4.253252   8.513773   8.026855   9.396681
    32  H    6.587417   5.122007   9.064012   8.727690  10.042446
    33  H    5.241356   4.208589   8.991036   8.353205   9.818246
    34  Cu   5.074114   3.296535   6.677306   6.250817   7.498202
    35  C    8.013048   7.355813   9.578603   9.187499   9.814491
    36  H    9.074984   8.333255  10.128766   9.874474  10.358719
    37  H    7.508138   6.927171   8.835871   8.383029   8.932681
    38  H    8.003617   7.649340  10.353723   9.816968  10.527560
    39  C    7.632552   6.608147   9.098580   8.810686   9.599225
    40  H    6.614210   5.670710   8.726798   8.283323   9.236784
    41  H    8.346036   7.319490  10.028536   9.783853  10.615119
    42  C    8.025767   6.577571   8.175041   8.164946   8.811670
    43  H    9.078410   7.634237   8.777240   8.902208   9.384532
    44  H    7.516920   6.071391   7.251081   7.217628   7.787455
    45  C    8.031826   6.244487   7.985461   8.107877   8.900414
    46  O    7.052355   5.140947   7.448227   7.448857   8.452718
    47  N    9.276540   7.364034   8.712953   9.048430   9.752131
    48  H    9.507397   7.456566   8.846055   9.255024  10.029912
    49  H   10.094846   8.254982   9.307905   9.707406  10.277244
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756235   0.000000
    28  H    2.808110   3.853580   0.000000
    29  H    3.865390   2.856955   4.225167   0.000000
    30  H    5.413941   4.947274   4.250527   2.565009   0.000000
    31  O    7.768979   8.246885   5.114595   6.829713   4.637080
    32  H    8.435620   8.759977   5.857412   7.155581   4.783130
    33  H    8.235583   8.857212   5.530224   7.520350   5.415036
    34  Cu   5.814020   6.245813   3.267718   5.028771   3.190420
    35  C    7.429143   7.881742   5.387016   7.888670   6.695986
    36  H    7.984326   8.272544   6.189789   8.327501   7.213526
    37  H    6.498895   7.047020   4.617016   7.365728   6.488161
    38  H    8.113440   8.728356   5.935416   8.784390   7.516369
    39  C    7.379123   7.695177   5.113344   7.160870   5.579596
    40  H    7.061651   7.550348   4.546739   6.953492   5.292824
    41  H    8.441199   8.698882   6.131484   7.962464   6.161548
    42  C    6.740847   6.730383   4.827912   5.994944   4.508194
    43  H    7.322384   7.149321   5.686883   6.514720   5.194837
    44  H    5.672298   5.691425   3.922892   5.230769   4.126688
    45  C    7.110380   6.949876   5.148061   5.579636   3.603091
    46  O    6.803211   6.781256   4.639439   5.180545   2.922694
    47  N    8.114974   7.721778   6.371782   6.108866   4.103399
    48  H    8.579754   8.121142   6.852221   6.191757   4.005302
    49  H    8.580631   8.109484   6.982653   6.684332   4.911200
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976604   0.000000
    33  H    0.975777   1.633285   0.000000
    34  Cu   2.006447   2.625713   2.703296   0.000000
    35  C    5.268033   5.423393   5.836684   4.734459   0.000000
    36  H    6.144031   6.182877   6.770765   5.600583   1.096615
    37  H    5.521389   5.831464   6.076050   4.634402   1.098037
    38  H    5.444276   5.632037   5.857181   5.207313   1.095700
    39  C    3.981609   4.008206   4.672923   3.613249   1.542019
    40  H    3.093176   3.313777   3.703917   2.811220   2.176007
    41  H    4.108537   3.908329   4.763711   4.219093   2.173549
    42  C    4.343217   4.293220   5.213588   3.487604   2.566234
    43  H    5.351875   5.196883   6.227279   4.564866   2.791638
    44  H    4.621038   4.769003   5.462066   3.308120   2.790859
    45  C    3.673652   3.420916   4.634764   3.030152   3.916944
    46  O    2.643233   2.511808   3.615394   1.979383   4.535657
    47  N    4.591482   4.102017   5.545104   4.213876   4.842603
    48  H    4.634849   4.033492   5.561690   4.453147   5.766721
    49  H    5.472953   4.972567   6.412342   5.078884   4.845150
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773371   0.000000
    38  H    1.766268   1.775548   0.000000
    39  C    2.191662   2.197729   2.183977   0.000000
    40  H    3.094237   2.544662   2.513042   1.101448   0.000000
    41  H    2.535061   3.096153   2.505196   1.098297   1.764637
    42  C    2.828127   2.834282   3.520346   1.558852   2.188979
    43  H    2.608657   3.156159   3.795099   2.183072   3.088812
    44  H    3.151821   2.612674   3.798873   2.183895   2.535231
    45  C    4.243178   4.234769   4.727930   2.552813   2.776364
    46  O    5.102222   4.735177   5.209097   3.110354   2.841781
    47  N    4.928259   5.285572   5.655595   3.540489   3.951335
    48  H    5.907186   6.210084   6.525118   4.382230   4.640174
    49  H    4.702249   5.351712   5.691179   3.745667   4.393696
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185353   0.000000
    43  H    2.531475   1.095548   0.000000
    44  H    3.086796   1.098599   1.766179   0.000000
    45  C    2.797230   1.514792   2.156292   2.129647   0.000000
    46  O    3.424843   2.464187   3.346869   2.748673   1.298140
    47  N    3.469151   2.467556   2.561095   3.184998   1.342369
    48  H    4.236792   3.403419   3.576853   4.048378   2.053655
    49  H    3.584600   2.656074   2.310903   3.434926   2.063741
                   46         47         48         49
    46  O    0.000000
    47  N    2.269431   0.000000
    48  H    2.490658   1.016653   0.000000
    49  H    3.199444   1.014288   1.740308   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.185839    1.286900    1.668534
      2          6           0        4.707665    1.992233    0.369258
      3          6           0        3.511554    1.321492   -0.245094
      4          6           0        2.155488    1.594613   -0.156270
      5          7           0        3.591491    0.155424   -1.022204
      6          6           0        2.337437   -0.249943   -1.375664
      7          7           0        1.436292    0.607433   -0.858389
      8          6           0        0.779574   -5.620969    0.543898
      9          6           0        0.141697   -4.511010    1.423304
     10          6           0       -0.357101   -3.330968    0.635461
     11          6           0        0.088171   -2.021228    0.548116
     12          7           0       -1.455827   -3.395180   -0.237700
     13          6           0       -1.657802   -2.175474   -0.812412
     14          7           0       -0.726360   -1.313526   -0.354982
     15          1           0        4.396270    1.281262    2.428895
     16          1           0        6.049362    1.818645    2.081544
     17          1           0        5.492731    0.250263    1.480971
     18          1           0        4.446851    3.031868    0.595349
     19          1           0        5.530831    2.028781   -0.356948
     20          1           0        1.672790    2.407567    0.362018
     21          1           0        4.454181   -0.306065   -1.292615
     22          1           0        2.120960   -1.118792   -1.975867
     23          1           0        0.059539   -6.051521   -0.163831
     24          1           0        1.632592   -5.236111   -0.026943
     25          1           0        1.138662   -6.435354    1.181599
     26          1           0        0.880286   -4.150312    2.147561
     27          1           0       -0.683229   -4.938304    2.010257
     28          1           0        0.909369   -1.557914    1.068621
     29          1           0       -2.010660   -4.225839   -0.417193
     30          1           0       -2.439242   -1.949928   -1.519835
     31          8           0       -0.502614    2.227642   -2.067450
     32          1           0       -1.346479    2.632880   -2.345712
     33          1           0        0.280760    2.631614   -2.486106
     34         29           0       -0.536473    0.550506   -0.966589
     35          6           0       -1.489135    2.829874    3.072225
     36          1           0       -2.340817    2.978225    3.746907
     37          1           0       -0.923789    1.959752    3.431330
     38          1           0       -0.845838    3.712581    3.159145
     39          6           0       -1.958123    2.640258    1.615545
     40          1           0       -1.083294    2.527355    0.955912
     41          1           0       -2.492634    3.538858    1.279281
     42          6           0       -2.887404    1.397607    1.466295
     43          1           0       -3.759452    1.514431    2.119065
     44          1           0       -2.349560    0.499658    1.799959
     45          6           0       -3.327244    1.177471    0.033579
     46          8           0       -2.482408    0.909128   -0.914795
     47          7           0       -4.627327    1.292544   -0.280262
     48          1           0       -4.938147    1.167713   -1.240153
     49          1           0       -5.325720    1.517845    0.419928
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2173198      0.1888362      0.1284245
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.1120554905 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50563.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000064   -0.000039   -0.000058 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140591     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50563.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002012   -0.000003567   -0.000002301
      3        6           0.000004603    0.000006843   -0.000004410
      4        6          -0.000000498   -0.000006293    0.000007248
      5        7          -0.000004185   -0.000003263    0.000000715
      6        6           0.000000360    0.000002762    0.000001217
      7        7           0.000003309   -0.000002195    0.000002721
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000279    0.000002859   -0.000001455
     10        6           0.000006787   -0.000002640   -0.000004053
     11        6          -0.000006068    0.000000179   -0.000004305
     12        7           0.000005351    0.000001509   -0.000000671
     13        6          -0.000000363    0.000002863    0.000005526
     14        7           0.000002047   -0.000012986    0.000005809
     15        1          -0.000000104   -0.000000643    0.000000101
     16        1           0.000000236   -0.000000770   -0.000000625
     17        1           0.000000651   -0.000000406   -0.000001273
     18        1          -0.000000243    0.000000487   -0.000001232
     19        1           0.000000774    0.000001566    0.000001869
     20        1          -0.000000648   -0.000000586   -0.000001348
     21        1           0.000000314    0.000000298   -0.000000639
     22        1          -0.000000362    0.000000963   -0.000000721
     23        1           0.000001284    0.000000472   -0.000000599
     24        1           0.000000291    0.000001274   -0.000000837
     25        1           0.000000448   -0.000000282   -0.000000191
     26        1          -0.000001971    0.000000354   -0.000001272
     27        1          -0.000000852   -0.000001181    0.000001794
     28        1          -0.000000644   -0.000000953    0.000001309
     29        1           0.000000915    0.000000328   -0.000000138
     30        1           0.000000740    0.000000494    0.000000074
     31        8           0.000000712   -0.000032221    0.000002837
     32        1          -0.000000756    0.000002625   -0.000006903
     33        1           0.000003994    0.000010903    0.000004181
     34       29          -0.000008735    0.000030207   -0.000014297
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000001001   -0.000000401    0.000000807
     37        1          -0.000000901    0.000000510    0.000000585
     38        1          -0.000000509    0.000000719    0.000000547
     39        6          -0.000006312   -0.000000072    0.000001170
     40        1           0.000000862    0.000000157   -0.000000788
     41        1           0.000000360   -0.000000032   -0.000000760
     42        6           0.000006136   -0.000000883   -0.000000914
     43        1           0.000000282   -0.000000853    0.000001134
     44        1          -0.000002135    0.000000453   -0.000001654
     45        6           0.000004073    0.000003447    0.000006439
     46        8          -0.000003684    0.000001595    0.000004831
     47        7          -0.000005667    0.000000854   -0.000003890
     48        1           0.000000129   -0.000001063    0.000000414
     49        1           0.000000354    0.000000049    0.000000638
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032221 RMS     0.000004820

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000018275 RMS     0.000002241
 Search for a local minimum.
 Step number  28 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28
 DE= -1.07D-07 DEPred=-3.16D-08 R= 3.40D+00
 Trust test= 3.40D+00 RLast= 5.57D-03 DXMaxT set to 3.75D-01
 ITU=  0  0  0  0 -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00075   0.00166   0.00181   0.00230   0.00233
     Eigenvalues ---    0.00235   0.00291   0.00508   0.00602   0.00652
     Eigenvalues ---    0.00957   0.01153   0.01310   0.01410   0.01536
     Eigenvalues ---    0.01841   0.01854   0.01912   0.01933   0.01972
     Eigenvalues ---    0.02047   0.02245   0.02270   0.02366   0.02424
     Eigenvalues ---    0.02723   0.03262   0.03573   0.03774   0.04031
     Eigenvalues ---    0.04069   0.04291   0.04620   0.04758   0.04992
     Eigenvalues ---    0.05014   0.05229   0.05319   0.05326   0.05342
     Eigenvalues ---    0.05351   0.05382   0.05453   0.05481   0.05563
     Eigenvalues ---    0.05571   0.07319   0.08104   0.09138   0.09462
     Eigenvalues ---    0.09638   0.10522   0.12029   0.12191   0.12666
     Eigenvalues ---    0.12950   0.13052   0.13260   0.14079   0.15444
     Eigenvalues ---    0.15902   0.15940   0.15975   0.15990   0.15992
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16003   0.16007
     Eigenvalues ---    0.16007   0.16015   0.16035   0.16041   0.16055
     Eigenvalues ---    0.16070   0.16147   0.16179   0.16248   0.17994
     Eigenvalues ---    0.21344   0.21632   0.21962   0.22411   0.23132
     Eigenvalues ---    0.23520   0.23568   0.24315   0.24617   0.24792
     Eigenvalues ---    0.25156   0.25463   0.27069   0.27419   0.27755
     Eigenvalues ---    0.28502   0.30305   0.31859   0.32391   0.32884
     Eigenvalues ---    0.33500   0.33650   0.33840   0.33866   0.33891
     Eigenvalues ---    0.33947   0.33957   0.33980   0.34007   0.34057
     Eigenvalues ---    0.34123   0.34167   0.34188   0.34195   0.34237
     Eigenvalues ---    0.34247   0.36184   0.36292   0.36362   0.36407
     Eigenvalues ---    0.39643   0.40149   0.42673   0.42894   0.44939
     Eigenvalues ---    0.45093   0.45148   0.45178   0.45502   0.45830
     Eigenvalues ---    0.50238   0.50935   0.51468   0.51770   0.53545
     Eigenvalues ---    0.53904   0.55959   0.689361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-3.95209136D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68225   -0.65337   -0.35485    0.42502   -0.09905
 Iteration  1 RMS(Cart)=  0.00077870 RMS(Int)=  0.00000024
 Iteration  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00000   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00000   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850  -0.00001   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93624   0.00000   0.00000   0.00000   0.00001   2.93625
    R2        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
    R3        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R4        2.07352   0.00000   0.00000   0.00000   0.00000   2.07352
    R5        2.83963   0.00000   0.00000  -0.00001   0.00000   2.83962
    R6        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
    R7        2.07553   0.00000   0.00000   0.00000   0.00000   2.07553
    R8        2.61944   0.00000   0.00001   0.00001   0.00001   2.61945
    R9        2.65236   0.00000  -0.00002   0.00000  -0.00002   2.65234
   R10        2.66226   0.00000  -0.00001   0.00000  -0.00001   2.66225
   R11        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R12        2.57856   0.00000   0.00001  -0.00001   0.00000   2.57857
   R13        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R14        2.54569   0.00000   0.00000   0.00001   0.00001   2.54570
   R15        2.03705   0.00000   0.00000   0.00000   0.00000   2.03706
   R16        3.73514   0.00000  -0.00005   0.00000  -0.00005   3.73509
   R17        2.93501   0.00000  -0.00001  -0.00001  -0.00002   2.93499
   R18        2.07415   0.00000   0.00001   0.00000   0.00001   2.07415
   R19        2.07148   0.00000   0.00000   0.00000   0.00000   2.07149
   R20        2.06908   0.00000   0.00000   0.00000   0.00000   2.06908
   R21        2.84214   0.00000   0.00000  -0.00001  -0.00001   2.84213
   R22        2.07023   0.00000   0.00000   0.00000   0.00000   2.07024
   R23        2.07663   0.00000   0.00001   0.00000   0.00001   2.07664
   R24        2.61938   0.00000  -0.00001   0.00001   0.00000   2.61938
   R25        2.65487   0.00000   0.00001  -0.00001   0.00001   2.65487
   R26        2.65901  -0.00001  -0.00001  -0.00001  -0.00002   2.65899
   R27        2.03526   0.00000   0.00000   0.00000   0.00000   2.03526
   R28        2.57639   0.00000   0.00000   0.00000   0.00000   2.57639
   R29        1.91791   0.00000   0.00000   0.00000   0.00000   1.91791
   R30        2.54923   0.00000   0.00001   0.00000   0.00001   2.54924
   R31        2.03702   0.00000   0.00000   0.00000   0.00000   2.03702
   R32        3.72460   0.00000   0.00003   0.00000   0.00004   3.72463
   R33        1.84551   0.00000   0.00000   0.00000   0.00000   1.84551
   R34        1.84395   0.00000   0.00000   0.00000   0.00001   1.84396
   R35        3.79163   0.00000  -0.00004   0.00003  -0.00001   3.79162
   R36        3.74049   0.00000  -0.00002   0.00000  -0.00002   3.74047
   R37        2.07230   0.00000   0.00000   0.00000   0.00000   2.07231
   R38        2.07499   0.00000   0.00000   0.00000   0.00000   2.07499
   R39        2.07057   0.00000   0.00001   0.00000   0.00000   2.07058
   R40        2.91399   0.00000  -0.00003   0.00001  -0.00002   2.91398
   R41        2.08143   0.00000   0.00000   0.00000   0.00000   2.08143
   R42        2.07548   0.00000   0.00000   0.00000   0.00000   2.07548
   R43        2.94580   0.00000   0.00002   0.00000   0.00002   2.94582
   R44        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R45        2.07605   0.00000   0.00000  -0.00001   0.00000   2.07605
   R46        2.86254   0.00000  -0.00001   0.00000  -0.00002   2.86253
   R47        2.45313   0.00000   0.00001   0.00000   0.00001   2.45314
   R48        2.53671   0.00000  -0.00002   0.00001  -0.00001   2.53670
   R49        1.92120   0.00000   0.00000   0.00000   0.00000   1.92119
   R50        1.91673   0.00000   0.00000   0.00000   0.00000   1.91673
    A1        1.93981   0.00000   0.00000   0.00000   0.00000   1.93981
    A2        1.91522   0.00000   0.00001  -0.00001   0.00000   1.91522
    A3        1.95196   0.00000  -0.00002   0.00000  -0.00002   1.95194
    A4        1.88483   0.00000   0.00000   0.00000   0.00000   1.88483
    A5        1.89143   0.00000   0.00000   0.00000   0.00001   1.89144
    A6        1.87832   0.00000   0.00001   0.00000   0.00001   1.87833
    A7        1.96515   0.00000  -0.00002   0.00000  -0.00002   1.96513
    A8        1.90870   0.00000   0.00000   0.00001   0.00001   1.90871
    A9        1.91489   0.00000  -0.00001   0.00000  -0.00001   1.91488
   A10        1.89494   0.00000   0.00000   0.00000   0.00000   1.89494
   A11        1.91889   0.00000   0.00002  -0.00001   0.00001   1.91890
   A12        1.85806   0.00000   0.00000   0.00000   0.00000   1.85806
   A13        2.29771   0.00000  -0.00006   0.00000  -0.00005   2.29766
   A14        2.15540   0.00000   0.00006  -0.00002   0.00004   2.15544
   A15        1.82853   0.00000  -0.00001   0.00002   0.00001   1.82854
   A16        1.90648   0.00000   0.00001  -0.00002  -0.00001   1.90647
   A17        2.23615   0.00000  -0.00002   0.00001   0.00000   2.23615
   A18        2.14048   0.00000   0.00001   0.00001   0.00001   2.14049
   A19        1.91547   0.00000   0.00001  -0.00001   0.00000   1.91547
   A20        2.18171   0.00000   0.00000   0.00001   0.00001   2.18172
   A21        2.18587   0.00000  -0.00001   0.00000  -0.00001   2.18586
   A22        1.90313   0.00000  -0.00001   0.00000  -0.00001   1.90312
   A23        2.17516   0.00000  -0.00001  -0.00001  -0.00001   2.17515
   A24        2.20489   0.00000   0.00002   0.00000   0.00002   2.20491
   A25        1.87114   0.00000   0.00000   0.00001   0.00001   1.87115
   A26        2.16155  -0.00001   0.00005  -0.00001   0.00003   2.16158
   A27        2.25018   0.00001  -0.00004   0.00000  -0.00004   2.25014
   A28        1.95628   0.00000   0.00001   0.00001   0.00002   1.95630
   A29        1.94287   0.00000   0.00001   0.00001   0.00002   1.94289
   A30        1.91396   0.00000   0.00000  -0.00001  -0.00001   1.91396
   A31        1.88855   0.00000   0.00000   0.00000   0.00000   1.88854
   A32        1.87436   0.00000  -0.00002  -0.00001  -0.00003   1.87433
   A33        1.88518   0.00000   0.00000   0.00000   0.00000   1.88518
   A34        1.98267   0.00000   0.00003   0.00001   0.00004   1.98272
   A35        1.91000   0.00000  -0.00001   0.00001   0.00000   1.91000
   A36        1.91012   0.00000   0.00000   0.00000   0.00000   1.91012
   A37        1.88765   0.00000  -0.00002  -0.00002  -0.00004   1.88761
   A38        1.91337   0.00000   0.00000  -0.00001  -0.00001   1.91336
   A39        1.85564   0.00000  -0.00001   0.00000   0.00000   1.85564
   A40        2.30211  -0.00001  -0.00002  -0.00002  -0.00003   2.30207
   A41        2.15206   0.00000   0.00003  -0.00001   0.00002   2.15208
   A42        1.82891   0.00000  -0.00001   0.00002   0.00001   1.82892
   A43        1.90681   0.00000   0.00001  -0.00001   0.00000   1.90681
   A44        2.24077   0.00000  -0.00001   0.00001   0.00000   2.24077
   A45        2.13554   0.00000   0.00000   0.00000   0.00000   2.13554
   A46        1.91448   0.00000   0.00000  -0.00002  -0.00002   1.91446
   A47        2.18324   0.00000  -0.00001   0.00002   0.00001   2.18324
   A48        2.18544   0.00000   0.00001   0.00001   0.00001   2.18546
   A49        1.90329   0.00000   0.00000   0.00002   0.00001   1.90330
   A50        2.17880   0.00000   0.00001  -0.00001   0.00000   2.17879
   A51        2.20110   0.00000  -0.00001   0.00000  -0.00001   2.20109
   A52        1.87126   0.00000   0.00000   0.00000  -0.00001   1.87126
   A53        2.23834   0.00000  -0.00001  -0.00002  -0.00003   2.23831
   A54        2.17194   0.00001   0.00000   0.00002   0.00002   2.17196
   A55        1.98195   0.00000  -0.00002   0.00001   0.00000   1.98195
   A56        2.08127   0.00001   0.00015   0.00006   0.00021   2.08148
   A57        2.20806  -0.00002  -0.00016  -0.00008  -0.00024   2.20782
   A58        1.67741   0.00000   0.00001   0.00000   0.00001   1.67742
   A59        1.55991   0.00000   0.00005   0.00004   0.00009   1.56001
   A60        2.91558   0.00000   0.00004   0.00002   0.00006   2.91564
   A61        2.86650   0.00000   0.00007   0.00004   0.00011   2.86661
   A62        1.63936   0.00000  -0.00004  -0.00005  -0.00009   1.63927
   A63        1.45001   0.00000  -0.00004   0.00000  -0.00003   1.44997
   A64        1.88164   0.00000  -0.00001   0.00000  -0.00001   1.88163
   A65        1.87359   0.00000  -0.00002   0.00000  -0.00001   1.87358
   A66        1.94080   0.00000   0.00001   0.00000   0.00001   1.94081
   A67        1.88616   0.00000   0.00000  -0.00001   0.00000   1.88616
   A68        1.94775   0.00000   0.00000   0.00001   0.00001   1.94776
   A69        1.93111   0.00000   0.00001  -0.00001   0.00000   1.93111
   A70        1.91429   0.00000   0.00004  -0.00001   0.00003   1.91431
   A71        1.91413   0.00000   0.00001   0.00001   0.00002   1.91415
   A72        1.94956   0.00000  -0.00001   0.00000  -0.00001   1.94955
   A73        1.86194   0.00000  -0.00002   0.00000  -0.00002   1.86193
   A74        1.91180   0.00000   0.00000  -0.00001  -0.00001   1.91179
   A75        1.91005   0.00000  -0.00002   0.00001  -0.00001   1.91004
   A76        1.90971   0.00000  -0.00003   0.00001  -0.00001   1.90970
   A77        1.90777   0.00000   0.00000  -0.00001  -0.00001   1.90776
   A78        1.96005   0.00000   0.00002  -0.00002  -0.00001   1.96004
   A79        1.87118   0.00000   0.00002   0.00000   0.00002   1.87120
   A80        1.92615   0.00000   0.00002   0.00000   0.00002   1.92617
   A81        1.88666   0.00000  -0.00003   0.00002  -0.00001   1.88664
   A82        2.13182   0.00000  -0.00004   0.00002  -0.00002   2.13179
   A83        2.08276   0.00000   0.00003  -0.00002   0.00001   2.08277
   A84        2.06829   0.00000   0.00001   0.00000   0.00001   2.06829
   A85        2.10170   0.00000   0.00002  -0.00001   0.00002   2.10172
   A86        2.12294   0.00000  -0.00002   0.00001  -0.00001   2.12293
   A87        2.05844   0.00000   0.00000   0.00000   0.00000   2.05844
   A88        2.74317   0.00000   0.00008  -0.00005   0.00002   2.74319
   A89        2.38592   0.00000  -0.00010   0.00004  -0.00005   2.38586
    D1       -1.04708   0.00000  -0.00007   0.00002  -0.00005  -1.04713
    D2        1.06108   0.00000  -0.00007   0.00002  -0.00005   1.06103
    D3        3.09297   0.00000  -0.00008   0.00003  -0.00005   3.09292
    D4       -3.13064   0.00000  -0.00007   0.00002  -0.00005  -3.13069
    D5       -1.02248   0.00000  -0.00008   0.00002  -0.00006  -1.02253
    D6        1.00941   0.00000  -0.00009   0.00003  -0.00005   1.00936
    D7        1.06943   0.00000  -0.00008   0.00002  -0.00006   1.06937
    D8       -3.10559   0.00000  -0.00008   0.00002  -0.00006  -3.10565
    D9       -1.07371   0.00000  -0.00009   0.00003  -0.00006  -1.07376
   D10        1.68935   0.00000  -0.00021  -0.00011  -0.00032   1.68903
   D11       -1.38303   0.00000  -0.00021  -0.00011  -0.00031  -1.38334
   D12       -0.42668   0.00000  -0.00020  -0.00012  -0.00032  -0.42700
   D13        2.78412   0.00000  -0.00020  -0.00011  -0.00031   2.78381
   D14       -2.45294   0.00000  -0.00022  -0.00012  -0.00034  -2.45328
   D15        0.75786   0.00000  -0.00021  -0.00011  -0.00033   0.75753
   D16       -3.07530   0.00000   0.00001   0.00001   0.00002  -3.07528
   D17        0.05356   0.00000  -0.00003   0.00004   0.00001   0.05357
   D18        0.00661   0.00000   0.00001   0.00001   0.00001   0.00662
   D19        3.13548   0.00000  -0.00003   0.00003   0.00000   3.13548
   D20        3.08424   0.00000  -0.00004   0.00002  -0.00002   3.08422
   D21       -0.07418   0.00000  -0.00002   0.00001  -0.00001  -0.07418
   D22       -0.00388   0.00000  -0.00004   0.00003  -0.00001  -0.00390
   D23        3.12088   0.00000  -0.00001   0.00002   0.00000   3.12089
   D24       -0.00707   0.00000   0.00003  -0.00004  -0.00001  -0.00708
   D25        3.10952   0.00000   0.00017  -0.00005   0.00013   3.10965
   D26       -3.13677   0.00000   0.00006  -0.00006   0.00000  -3.13677
   D27       -0.02018   0.00000   0.00021  -0.00007   0.00014  -0.02004
   D28       -0.00041   0.00000   0.00006  -0.00005   0.00001  -0.00041
   D29        3.13857   0.00000   0.00002   0.00001   0.00003   3.13860
   D30       -3.12513   0.00000   0.00003  -0.00004  -0.00001  -3.12514
   D31        0.01385   0.00000   0.00000   0.00002   0.00001   0.01387
   D32        0.00452   0.00000  -0.00005   0.00005   0.00000   0.00452
   D33       -3.11038   0.00000  -0.00021   0.00007  -0.00015  -3.11053
   D34       -3.13441   0.00000  -0.00002  -0.00001  -0.00002  -3.13444
   D35        0.03387   0.00000  -0.00018   0.00001  -0.00017   0.03370
   D36       -2.21806   0.00000   0.00055   0.00021   0.00076  -2.21729
   D37        1.18198   0.00000   0.00046   0.00015   0.00061   1.18259
   D38        0.23616   0.00000   0.00050  -0.00001   0.00049   0.23665
   D39        0.89283   0.00000   0.00074   0.00020   0.00093   0.89376
   D40       -1.99032   0.00000   0.00064   0.00014   0.00078  -1.98954
   D41       -2.93614   0.00000   0.00068  -0.00002   0.00066  -2.93548
   D42       -1.08285   0.00000  -0.00007  -0.00002  -0.00009  -1.08293
   D43        3.08889   0.00000  -0.00006  -0.00001  -0.00007   3.08882
   D44        1.06188   0.00000  -0.00005  -0.00002  -0.00007   1.06181
   D45        1.03515   0.00000  -0.00006  -0.00001  -0.00006   1.03508
   D46       -1.07630   0.00000  -0.00005   0.00000  -0.00005  -1.07635
   D47       -3.10331   0.00000  -0.00004  -0.00001  -0.00005  -3.10336
   D48        3.12025   0.00000  -0.00005   0.00000  -0.00006   3.12019
   D49        1.00880   0.00000  -0.00004   0.00000  -0.00004   1.00876
   D50       -1.01821   0.00000  -0.00003  -0.00001  -0.00004  -1.01825
   D51       -1.93085   0.00000  -0.00073  -0.00037  -0.00110  -1.93195
   D52        1.19205   0.00000  -0.00062  -0.00031  -0.00093   1.19112
   D53        0.19309   0.00000  -0.00074  -0.00036  -0.00110   0.19199
   D54       -2.96719   0.00000  -0.00062  -0.00030  -0.00093  -2.96812
   D55        2.20939   0.00000  -0.00076  -0.00037  -0.00113   2.20827
   D56       -0.95089   0.00000  -0.00064  -0.00032  -0.00096  -0.95185
   D57        3.12758   0.00000   0.00012   0.00004   0.00017   3.12775
   D58       -0.02560   0.00000   0.00002   0.00008   0.00010  -0.02550
   D59        0.00215   0.00000   0.00002   0.00000   0.00002   0.00217
   D60        3.13215   0.00000  -0.00008   0.00003  -0.00005   3.13210
   D61       -3.13249   0.00000  -0.00009  -0.00004  -0.00013  -3.13262
   D62        0.00274   0.00000  -0.00014  -0.00003  -0.00017   0.00257
   D63       -0.00529   0.00000   0.00000   0.00000   0.00000  -0.00529
   D64        3.12995   0.00000  -0.00006   0.00002  -0.00004   3.12991
   D65        0.00172   0.00000  -0.00004   0.00001  -0.00003   0.00169
   D66       -3.07984   0.00000   0.00016   0.00005   0.00021  -3.07963
   D67       -3.12912   0.00000   0.00006  -0.00002   0.00004  -3.12909
   D68        0.07250   0.00000   0.00026   0.00001   0.00027   0.07277
   D69        0.00659   0.00000  -0.00002   0.00001  -0.00001   0.00657
   D70       -3.13751   0.00000  -0.00007   0.00002  -0.00004  -3.13756
   D71       -3.12863   0.00000   0.00003  -0.00001   0.00002  -3.12861
   D72        0.01045   0.00000  -0.00001   0.00000  -0.00001   0.01044
   D73       -0.00506   0.00000   0.00004  -0.00001   0.00003  -0.00503
   D74        3.07937   0.00000  -0.00016  -0.00005  -0.00020   3.07917
   D75        3.13908   0.00000   0.00008  -0.00003   0.00006   3.13914
   D76       -0.05967   0.00000  -0.00011  -0.00006  -0.00017  -0.05984
   D77        0.55350   0.00000  -0.00028  -0.00014  -0.00042   0.55308
   D78        2.47001   0.00000   0.00005   0.00007   0.00013   2.47014
   D79       -2.44508   0.00000  -0.00029  -0.00011  -0.00041  -2.44549
   D80       -2.51855   0.00000  -0.00005  -0.00009  -0.00014  -2.51869
   D81       -0.60204   0.00000   0.00028   0.00012   0.00040  -0.60163
   D82        0.76605   0.00000  -0.00006  -0.00007  -0.00013   0.76592
   D83       -3.09202   0.00000  -0.00033  -0.00007  -0.00040  -3.09241
   D84        1.25938  -0.00001  -0.00065  -0.00027  -0.00092   1.25846
   D85       -0.13453   0.00000  -0.00029  -0.00007  -0.00036  -0.13489
   D86        0.22597   0.00000  -0.00015  -0.00001  -0.00016   0.22581
   D87       -1.70582   0.00000  -0.00046  -0.00022  -0.00068  -1.70650
   D88       -3.09973   0.00000  -0.00011  -0.00002  -0.00013  -3.09985
   D89       -0.37962   0.00000  -0.00010   0.00009  -0.00002  -0.37964
   D90        2.78885   0.00000  -0.00023  -0.00004  -0.00027   2.78859
   D91        1.44166   0.00000  -0.00012  -0.00008  -0.00020   1.44145
   D92       -1.67305   0.00000  -0.00025  -0.00020  -0.00045  -1.67351
   D93       -1.97360   0.00000  -0.00006  -0.00005  -0.00011  -1.97371
   D94        1.19488   0.00000  -0.00019  -0.00017  -0.00036   1.19452
   D95        3.10871   0.00000   0.00002  -0.00005  -0.00003   3.10867
   D96        1.06933   0.00000   0.00001  -0.00005  -0.00004   1.06929
   D97       -1.05141   0.00000   0.00003  -0.00007  -0.00004  -1.05145
   D98       -1.07269   0.00000   0.00001  -0.00004  -0.00003  -1.07272
   D99       -3.11206   0.00000   0.00000  -0.00004  -0.00004  -3.11210
   D100       1.05038   0.00000   0.00003  -0.00006  -0.00003   1.05034
   D101       1.02822   0.00000   0.00002  -0.00005  -0.00003   1.02819
   D102      -1.01116   0.00000   0.00001  -0.00005  -0.00003  -1.01119
   D103      -3.13190   0.00000   0.00004  -0.00006  -0.00003  -3.13193
   D104       1.02239   0.00000   0.00006   0.00000   0.00006   1.02245
   D105      -1.02182   0.00000   0.00005   0.00000   0.00005  -1.02177
   D106      -3.11559   0.00000   0.00007   0.00000   0.00007  -3.11552
   D107      -3.13629   0.00000   0.00010  -0.00002   0.00008  -3.13621
   D108       1.10268   0.00000   0.00009  -0.00002   0.00007   1.10275
   D109      -0.99109   0.00000   0.00011  -0.00002   0.00009  -0.99100
   D110      -1.10071   0.00000   0.00006  -0.00001   0.00005  -1.10066
   D111       3.13826   0.00000   0.00006  -0.00002   0.00004   3.13830
   D112       1.04448   0.00000   0.00008  -0.00001   0.00006   1.04455
   D113       1.10027   0.00000   0.00019   0.00008   0.00027   1.10053
   D114      -2.01346   0.00000   0.00015   0.00017   0.00032  -2.01314
   D115      -3.04700   0.00000   0.00018   0.00008   0.00026  -3.04674
   D116       0.12246   0.00000   0.00013   0.00017   0.00031   0.12277
   D117      -1.00573   0.00000   0.00019   0.00009   0.00029  -1.00544
   D118       2.16373   0.00000   0.00015   0.00019   0.00034   2.16406
   D119       3.11888   0.00000   0.00003  -0.00004  -0.00001   3.11887
   D120      -0.00697   0.00000   0.00003  -0.00009  -0.00006  -0.00703
   D121       0.00413   0.00000  -0.00001   0.00005   0.00004   0.00417
   D122      -3.12171   0.00000  -0.00001   0.00000  -0.00001  -3.12172
         Item               Value     Threshold  Converged?
 Maximum Force            0.000018     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004090     0.001800     NO 
 RMS     Displacement     0.000779     0.001200     YES
 Predicted change in Energy=-1.437573D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.155109    2.790475    0.365373
      3          6           0       -2.908816    2.075426   -0.074462
      4          6           0       -2.585263    0.728157   -0.114387
      5          7           0       -1.740530    2.736248   -0.484827
      6          6           0       -0.763419    1.822064   -0.752105
      7          7           0       -1.247383    0.584353   -0.531664
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.205818    1.130558    3.066827
     10          6           0        2.585333    0.325243    1.958471
     11          6           0        1.276183    0.212482    1.517192
     12          7           0        3.325391   -0.507003    1.102072
     13          6           0        2.491026   -1.093112    0.197041
     14          7           0        1.230070   -0.669886    0.422128
     15          1           0       -3.902364    2.481375    2.529892
     16          1           0       -4.995711    3.809520    2.102374
     17          1           0       -3.246677    4.031099    1.953534
     18          1           0       -5.002196    2.101539    0.277086
     19          1           0       -4.364460    3.629469   -0.311808
     20          1           0       -3.210630   -0.114221    0.134278
     21          1           0       -1.644232    3.741981   -0.582594
     22          1           0        0.230833    2.068627   -1.087779
     23          1           0        4.967940    1.918025    1.983414
     24          1           0        3.550540    2.988930    1.935721
     25          1           0        4.510893    2.841834    3.418560
     26          1           0        2.398723    1.541851    3.682949
     27          1           0        3.788263    0.468552    3.722654
     28          1           0        0.393957    0.687254    1.912440
     29          1           0        4.329798   -0.645429    1.147426
     30          1           0        2.802486   -1.781118   -0.572119
     31          8           0       -1.529722   -1.633419   -2.219457
     32          1           0       -1.451871   -2.515480   -2.631358
     33          1           0       -2.115987   -1.025273   -2.707925
     34         29           0       -0.324017   -1.156194   -0.688335
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.804798   -4.483249    3.072275
     37          1           0       -2.451314   -2.745865    3.109464
     38          1           0       -3.943172   -3.340645    2.352385
     39          6           0       -2.157814   -3.676136    1.140081
     40          1           0       -2.275400   -2.740537    0.570859
     41          1           0       -2.627964   -4.469368    0.543421
     42          6           0       -0.641488   -3.990778    1.318437
     43          1           0       -0.526846   -4.924448    1.879995
     44          1           0       -0.172713   -3.194431    1.912571
     45          6           0        0.086858   -4.079945   -0.006754
     46          8           0        0.187676   -3.064464   -0.809133
     47          7           0        0.621379   -5.251487   -0.385852
     48          1           0        1.096575   -5.334921   -1.280731
     49          1           0        0.555362   -6.079519    0.196201
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553794   0.000000
     3  C    2.542900   1.502664   0.000000
     4  C    3.550549   2.635857   1.386151   0.000000
     5  N    3.326162   2.560464   1.403558   2.209804   0.000000
     6  C    4.443316   3.700019   2.264093   2.218657   1.364520
     7  N    4.572228   3.758526   2.278747   1.408802   2.208176
     8  C    8.270346   8.569070   7.502904   7.379183   6.613925
     9  C    7.687515   8.014763   6.938964   6.619567   6.297527
    10  C    7.286991   7.351795   6.114052   5.585172   5.522295
    11  C    6.178493   6.121411   4.849550   4.223593   4.413393
    12  N    8.345839   8.208164   6.849708   6.159645   6.220970
    13  C    8.060338   7.699460   6.266708   5.402103   5.747608
    14  N    6.767822   6.401365   4.991364   4.098675   4.609640
    15  H    1.096176   2.201037   2.816841   3.435220   3.718469
    16  H    1.094989   2.182255   3.478625   4.496564   4.294383
    17  H    1.097260   2.210578   2.837530   3.952619   3.144952
    18  H    2.177796   1.095437   2.122855   2.807311   3.409081
    19  H    2.184482   1.098323   2.142495   3.409125   2.777191
    20  H    3.911775   3.063120   2.220184   1.078201   3.266444
    21  H    3.441431   2.847545   2.152853   3.191848   1.015052
    22  H    5.335136   4.676452   3.299128   3.267223   2.166919
    23  H    9.137642   9.306409   8.142660   7.928899   7.194808
    24  H    7.620042   7.866538   6.826317   6.852892   5.823944
    25  H    8.731771   9.188264   8.236544   8.203949   7.370744
    26  H    6.949996   7.451046   6.524784   6.318384   5.994193
    27  H    8.560364   8.930836   7.864541   7.443932   7.308413
    28  H    5.170126   5.245089   4.096719   3.603534   3.808057
    29  H    9.301258   9.187529   7.829022   7.162191   7.137848
    30  H    8.875640   8.377737   6.909381   5.961025   6.407277
    31  O    6.870681   5.757155   4.500937   3.335045   4.706099
    32  H    7.784925   6.666412   5.453148   4.259214   5.680807
    33  H    6.567571   5.306893   4.144639   3.165624   4.385450
    34  Cu   6.342670   5.600336   4.183466   2.998905   4.147171
    35  C    6.993311   6.812126   6.187511   5.022850   7.052072
    36  H    7.989326   7.877671   7.275231   6.112426   8.118298
    37  H    6.394040   6.409681   5.795821   4.741306   6.593763
    38  H    6.670116   6.448547   6.024392   4.948133   7.059039
    39  C    7.271398   6.812226   5.926178   4.599369   6.628207
    40  H    6.430635   5.845308   4.900118   3.549283   5.603189
    41  H    8.011802   7.420861   6.579892   5.239159   7.332512
    42  C    8.076372   7.696704   6.624181   5.300904   7.050711
    43  H    8.959312   8.659007   7.648001   6.337711   8.108740
    44  H    7.577095   7.353394   6.261466   5.031466   6.586237
    45  C    8.669262   8.083034   6.845965   5.501787   7.073075
    46  O    8.100459   7.383736   6.045368   4.749299   6.121390
    47  N   10.004706   9.383620   8.138974   6.790610   8.330205
    48  H   10.534164   9.813863   8.509494   7.188686   8.592229
    49  H   10.587846  10.044598   8.864362   7.503629   9.135243
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347125   0.000000
     8  C    5.914096   6.418688   0.000000
     9  C    5.551330   5.751389   1.553132   0.000000
    10  C    4.560903   4.577950   2.558251   1.503990   0.000000
    11  C    3.449701   3.271771   3.665967   2.639644   1.386115
    12  N    5.057755   4.976988   3.249544   2.560501   1.404898
    13  C    4.471078   4.161803   4.432903   3.700177   2.263462
    14  N    3.400388   2.936087   4.651048   3.760268   2.277580
    15  H    4.589027   4.474454   8.016814   7.255291   6.860440
    16  H    5.478168   5.602662   9.245609   8.681710   8.344646
    17  H    4.285660   4.696109   7.587099   7.161511   6.909829
    18  H    4.370878   4.129716   9.398360   8.723357   7.972007
    19  H    4.053156   4.363168   9.050863   8.658455   8.023198
    20  H    3.244028   2.187653   8.079975   7.163807   6.092126
    21  H    2.119114   3.182875   6.719141   6.607631   6.001694
    22  H    1.077964   2.167361   5.332926   5.195312   4.226429
    23  H    6.351436   6.836267   1.097595   2.213360   2.866076
    24  H    5.215000   5.906780   1.096183   2.202676   2.833262
    25  H    6.800937   7.338817   1.094911   2.180688   3.488964
    26  H    5.454114   5.654543   2.178229   1.095523   2.118675
    27  H    6.524820   6.593207   2.180829   1.098911   2.140075
    28  H    3.118832   2.945884   4.099560   3.071756   2.221554
    29  H    5.969723   5.952870   3.263491   2.846324   2.154798
    30  H    5.072572   4.690259   5.300338   4.677869   3.299666
    31  O    3.831541   2.801227   8.370860   7.616410   6.182646
    32  H    4.777013   3.749599   9.000140   8.213219   6.740568
    33  H    3.709717   2.842794   8.805821   8.143523   6.760293
    34  Cu   3.011174   1.976526   6.488871   5.638281   4.202922
    35  C    6.626745   5.380150   9.108031   7.698135   6.720917
    36  H    7.651802   6.410499   9.692128   8.224497   7.308602
    37  H    6.215037   5.079136   8.288861   6.857960   6.010350
    38  H    6.811920   5.566923   9.828553   8.462278   7.497685
    39  C    5.979541   4.666410   8.768937   7.455549   6.259253
    40  H    4.985344   3.650653   8.369217   7.159538   5.911954
    41  H    6.688575   5.348075   9.754709   8.471113   7.222819
    42  C    6.171803   4.972103   7.972135   6.639783   5.426791
    43  H    7.245643   6.056580   8.601746   7.211411   6.103365
    44  H    5.710924   4.626923   6.987683   5.608236   4.471804
    45  C    6.009346   4.879693   7.958858   6.806185   5.432326
    46  O    4.978554   3.930681   7.443791   6.459912   4.989841
    47  N    7.217128   6.129483   8.815266   7.702650   6.360258
    48  H    7.413600   6.410386   9.053222   8.071716   6.689267
    49  H    8.066814   6.941676   9.394139   8.200648   6.946032
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211161   0.000000
    13  C    2.218832   1.363367   0.000000
    14  N    1.407076   2.208897   1.348997   0.000000
    15  H    5.743761   7.950441   7.687300   6.380830   0.000000
    16  H    7.253812   9.427285   9.149717   7.851666   1.772611
    17  H    5.935360   8.031900   7.890756   6.669762   1.778696
    18  H    6.672665   8.765489   8.146200   6.822242   2.535555
    19  H    6.843822   8.845522   8.340227   7.093792   3.099501
    20  H    4.706451   6.618948   5.785417   4.484578   3.599247
    21  H    5.039374   6.751970   6.409860   5.360564   4.046709
    22  H    3.365101   4.583187   4.093388   3.282948   5.508286
    23  H    4.093325   3.058675   4.288727   4.806930   8.904958
    24  H    3.613383   3.601001   4.561650   4.589388   7.493760
    25  H    4.581707   4.241019   5.471915   5.663443   8.467736
    26  H    2.778097   3.423075   4.370710   4.109804   6.474252
    27  H    3.352638   2.834327   4.068362   4.328264   8.038649
    28  H    1.077012   3.267453   3.241913   2.182189   4.696646
    29  H    3.193321   1.014915   2.117720   3.183547   8.913843
    30  H    3.266383   2.167882   1.077945   2.166992   8.529145
    31  O    5.024241   5.989448   4.722055   3.939900   6.716939
    32  H    5.665203   6.387074   5.056620   4.463496   7.590255
    33  H    5.557919   6.662827   5.446833   4.595609   6.551522
    34  Cu   3.049305   4.116453   2.951667   1.970992   6.032699
    35  C    5.691160   7.049910   6.337636   5.430548   6.119736
    36  H    6.412689   7.567790   6.914170   6.151843   7.071408
    37  H    5.018106   6.512484   5.969969   5.008399   5.455776
    38  H    6.368982   7.900938   7.148134   6.133619   5.824868
    39  C    5.201529   6.333276   5.401208   4.585930   6.549044
    40  H    4.714829   6.053075   5.056932   4.074069   5.809749
    41  H    6.173355   7.173204   6.141917   5.416198   7.340503
    42  C    4.624323   5.283903   4.412102   3.915919   7.347768
    43  H    5.456243   5.912589   5.159363   4.828398   8.164722
    44  H    3.723262   4.485076   3.801853   3.250007   6.819542
    45  C    4.707636   4.948081   3.839626   3.622068   8.086988
    46  O    4.163534   4.476446   3.194376   2.887316   7.657274
    47  N    5.822826   5.660011   4.596458   4.691951   9.421410
    48  H    6.215651   5.827021   4.703324   4.967908  10.030191
    49  H    6.469457   6.288609   5.348930   5.456226   9.930073
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769286   0.000000
    18  H    2.499783   3.100891   0.000000
    19  H    2.501833   2.557835   1.757291   0.000000
    20  H    4.738740   4.527104   2.853016   3.942782   0.000000
    21  H    4.294884   3.013862   3.834844   2.735988   4.223482
    22  H    6.365889   5.019358   5.408191   4.914781   4.254634
    23  H   10.142299   8.482093  10.116761   9.761699   8.627766
    24  H    8.587174   6.876670   8.757159   8.252812   7.654291
    25  H    9.645947   7.983767  10.045684   9.659602   8.896443
    26  H    7.894187   6.407633   8.166196   8.127538   6.841088
    27  H    9.536539   8.081578   9.581794   9.629911   7.886735
    28  H    6.231624   4.943400   5.813180   6.020502   4.098448
    29  H   10.378998   8.939949   9.766752   9.797665   7.626710
    30  H    9.960924   8.760888   8.758381   8.983725   6.279737
    31  O    7.766394   7.242137   5.678091   6.274779   3.267029
    32  H    8.658674   8.191475   6.510048   7.184976   4.063006
    33  H    7.403175   6.969545   5.197832   5.697686   3.179053
    34  Cu   7.366892   6.513787   5.781888   6.274514   3.177253
    35  C    7.670222   7.611478   6.434777   7.853462   4.185142
    36  H    8.631965   8.598893   7.483386   8.927527   5.280618
    37  H    7.103609   6.920695   6.166579   7.483991   4.043989
    38  H    7.231542   7.415308   5.919947   7.473814   3.983269
    39  C    8.063170   7.826162   6.497446   7.768470   3.848026
    40  H    7.255954   6.979271   5.564838   6.761675   2.821842
    41  H    8.750802   8.638817   6.991762   8.326943   4.412958
    42  C    8.967634   8.458184   7.564160   8.636341   4.799002
    43  H    9.813378   9.359739   8.483076   9.628124   5.778279
    44  H    8.506037   7.852339   7.351600   8.311692   4.677496
    45  C    9.618970   8.985779   8.011853   8.907433   5.159485
    46  O    9.088236   8.353091   7.402854   8.110365   4.598091
    47  N   10.947366  10.324775   9.280684  10.185060   6.430112
    48  H   11.497050  10.818810   9.742831  10.541442   6.914476
    49  H   11.499609  10.943871   9.890537  10.896200   7.054879
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563433   0.000000
    23  H    7.323389   5.647574   0.000000
    24  H    5.821911   4.583555   1.777114   0.000000
    25  H    7.396287   6.262896   1.766906   1.772774   0.000000
    26  H    6.275421   5.266601   3.103353   2.544312   2.494217
    27  H    7.665670   6.193208   2.552952   3.098701   2.499427
    28  H    4.439681   3.306980   4.737209   3.906696   4.884646
    29  H    7.611265   5.400348   2.770812   3.799634   4.165554
    30  H    7.090700   4.658309   4.990351   5.440791   6.341597
    31  O    5.620263   4.252692   8.514487   8.027496   9.397029
    32  H    6.587128   5.121344   9.064550   8.728165  10.042752
    33  H    5.240829   4.207689   8.991868   8.353850   9.818547
    34  Cu   5.074078   3.296496   6.677865   6.251394   7.498478
    35  C    8.013288   7.356115   9.578246   9.188261   9.814398
    36  H    9.075207   8.333557  10.128049   9.874995  10.358382
    37  H    7.508317   6.927489   8.835451   8.383783   8.932539
    38  H    8.003925   7.649658  10.353631   9.817987  10.527630
    39  C    7.632813   6.608426   9.098474   8.811440   9.599326
    40  H    6.614519   5.671009   8.727169   8.284396   9.237209
    41  H    8.346369   7.319761  10.028466   9.784611  10.615242
    42  C    8.025894   6.577781   8.174463   8.165199   8.811478
    43  H    9.078539   7.634452   8.776264   8.902232   9.384089
    44  H    7.516982   6.071633   7.250416   7.217833   7.787211
    45  C    8.031861   6.244540   7.985073   8.107978   8.900331
    46  O    7.052298   5.140830   7.448117   7.448938   8.452689
    47  N    9.276538   7.364054   8.712515   9.048434   9.752113
    48  H    9.507343   7.456492   8.845753   9.254946  10.029967
    49  H   10.094880   8.255072   9.307293   9.707410  10.277177
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756238   0.000000
    28  H    2.807868   3.853053   0.000000
    29  H    3.865504   2.857623   4.225179   0.000000
    30  H    5.413940   4.947509   4.250518   2.565016   0.000000
    31  O    7.768746   8.246692   5.114552   6.829788   4.637193
    32  H    8.435608   8.759962   5.857533   7.155697   4.783231
    33  H    8.235047   8.856864   5.529950   7.520383   5.415195
    34  Cu   5.813853   6.245596   3.267694   5.028807   3.190463
    35  C    7.429258   7.880502   5.386902   7.888155   6.695387
    36  H    7.984446   8.271141   6.189616   8.326846   7.212818
    37  H    6.498943   7.045623   4.616790   7.365114   6.487465
    38  H    8.113495   8.727125   5.935336   8.783971   7.515900
    39  C    7.379404   7.694411   5.113439   7.160611   5.579184
    40  H    7.061967   7.549839   4.546984   6.953456   5.292618
    41  H    8.441502   8.698192   6.131637   7.962272   6.161242
    42  C    6.741201   6.729680   4.827937   5.994522   4.507522
    43  H    7.322746   7.148427   5.686838   6.514112   5.194019
    44  H    5.672644   5.690622   3.922830   5.230245   4.125887
    45  C    7.110782   6.949656   5.148185   5.579478   3.602621
    46  O    6.803357   6.781116   4.639494   5.180447   2.922394
    47  N    8.115635   7.721905   6.372011   6.108935   4.103094
    48  H    8.580426   8.121537   6.852490   6.192013   4.005220
    49  H    8.581415   8.109547   6.982890   6.684350   4.910818
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976604   0.000000
    33  H    0.975781   1.633288   0.000000
    34  Cu   2.006440   2.625843   2.703154   0.000000
    35  C    5.268037   5.423801   5.836575   4.734383   0.000000
    36  H    6.144084   6.183361   6.770728   5.600513   1.096617
    37  H    5.521256   5.831724   6.075763   4.634191   1.098039
    38  H    5.444364   5.632511   5.857158   5.207311   1.095701
    39  C    3.981669   4.008644   4.672898   3.613312   1.542011
    40  H    3.093155   3.314068   3.703778   2.811335   2.176018
    41  H    4.108800   3.908976   4.763944   4.219302   2.173557
    42  C    4.343131   4.293495   5.213440   3.487518   2.566226
    43  H    5.351835   5.197221   6.227194   4.564777   2.791647
    44  H    4.620810   4.769120   5.461734   3.307871   2.790821
    45  C    3.673537   3.421079   4.634638   3.030130   3.916926
    46  O    2.643172   2.511972   3.615325   1.979373   4.535674
    47  N    4.591270   4.101999   5.544915   4.213869   4.842519
    48  H    4.634626   4.033363   5.561520   4.453176   5.766645
    49  H    5.472731   4.972570   6.412134   5.078862   4.845026
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773368   0.000000
    38  H    1.766262   1.775548   0.000000
    39  C    2.191664   2.197730   2.183974   0.000000
    40  H    3.094250   2.544699   2.513052   1.101447   0.000000
    41  H    2.535066   3.096166   2.505222   1.098298   1.764627
    42  C    2.828141   2.834265   3.520347   1.558863   2.188982
    43  H    2.608688   3.156167   3.795111   2.183074   3.088810
    44  H    3.151799   2.612622   3.798840   2.183898   2.535252
    45  C    4.243200   4.234726   4.727922   2.552811   2.776313
    46  O    5.102271   4.735101   5.209163   3.110450   2.841839
    47  N    4.928237   5.285529   5.655475   3.540355   3.951139
    48  H    5.907175   6.210036   6.525008   4.382116   4.639982
    49  H    4.702186   5.351678   5.690991   3.745462   4.393448
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185356   0.000000
    43  H    2.531447   1.095550   0.000000
    44  H    3.086793   1.098597   1.766190   0.000000
    45  C    2.797249   1.514784   2.156302   2.129629   0.000000
    46  O    3.425052   2.464168   3.346863   2.748535   1.298144
    47  N    3.468932   2.467554   2.561140   3.185091   1.342363
    48  H    4.236615   3.403419   3.576895   4.048452   2.053658
    49  H    3.584231   2.656069   2.310958   3.435077   2.063730
                   46         47         48         49
    46  O    0.000000
    47  N    2.269435   0.000000
    48  H    2.490678   1.016652   0.000000
    49  H    3.199445   1.014289   1.740307   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.185422    1.287113    1.668768
      2          6           0        4.707147    1.993012    0.369831
      3          6           0        3.511226    1.322294   -0.244912
      4          6           0        2.155076    1.594896   -0.155695
      5          7           0        3.591460    0.156854   -1.022915
      6          6           0        2.337495   -0.248682   -1.376507
      7          7           0        1.436127    0.607999   -0.858455
      8          6           0        0.780109   -5.621261    0.543511
      9          6           0        0.143403   -4.510780    1.423089
     10          6           0       -0.355888   -3.330904    0.635315
     11          6           0        0.088987   -2.021033    0.547921
     12          7           0       -1.454845   -3.395394   -0.237539
     13          6           0       -1.657323   -2.175707   -0.812113
     14          7           0       -0.726010   -1.313507   -0.354881
     15          1           0        4.395831    1.280941    2.429104
     16          1           0        6.048833    1.818810    2.082072
     17          1           0        5.492506    0.250630    1.480672
     18          1           0        4.446074    3.032470    0.596438
     19          1           0        5.530348    2.030123   -0.356306
     20          1           0        1.672179    2.407296    0.363280
     21          1           0        4.454267   -0.304144   -1.293792
     22          1           0        2.121250   -1.117168   -1.977320
     23          1           0        0.059247   -6.051991   -0.163275
     24          1           0        1.632623   -5.236866   -0.028396
     25          1           0        1.139667   -6.435449    1.181199
     26          1           0        0.882815   -4.149966    2.146452
     27          1           0       -0.681041   -4.937619    2.011056
     28          1           0        0.910175   -1.557504    1.068254
     29          1           0       -2.009468   -4.226212   -0.416945
     30          1           0       -2.439002   -1.950349   -1.519331
     31          8           0       -0.503390    2.227761   -2.067388
     32          1           0       -1.347306    2.632685   -2.345950
     33          1           0        0.279977    2.631931   -2.485876
     34         29           0       -0.536600    0.550542   -0.966643
     35          6           0       -1.489792    2.829088    3.072421
     36          1           0       -2.341441    2.976954    3.747253
     37          1           0       -0.924062    1.959103    3.431260
     38          1           0       -0.846827    3.712026    3.159477
     39          6           0       -1.958883    2.639638    1.615761
     40          1           0       -1.084109    2.527259    0.955967
     41          1           0       -2.493821    3.538087    1.279770
     42          6           0       -2.887670    1.396625    1.466337
     43          1           0       -3.759708    1.512971    2.119211
     44          1           0       -2.349419    0.498836    1.799766
     45          6           0       -3.327519    1.176594    0.033617
     46          8           0       -2.482646    0.908501   -0.914800
     47          7           0       -4.627613    1.291550   -0.280196
     48          1           0       -4.938444    1.166798   -1.240093
     49          1           0       -5.326023    1.516648    0.420043
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2173214      0.1888345      0.1284292
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.1203057263 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50565.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000045   -0.000010   -0.000113 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140583     A.U. after   10 cycles
            NFock= 10  Conv=0.48D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50565.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001002    0.000000897   -0.000000839
      3        6          -0.000001945   -0.000001611   -0.000003435
      4        6           0.000001668   -0.000001234    0.000009072
      5        7          -0.000000986   -0.000001494    0.000001333
      6        6          -0.000001894    0.000001065    0.000003708
      7        7           0.000004150    0.000001978   -0.000007703
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000110    0.000001977    0.000000188
     10        6           0.000004401   -0.000001865   -0.000001566
     11        6          -0.000003291   -0.000000911    0.000002023
     12        7          -0.000003163    0.000004536    0.000001544
     13        6          -0.000002485   -0.000000806    0.000000973
     14        7           0.000006249   -0.000008125   -0.000003650
     15        1          -0.000000083   -0.000000223   -0.000000066
     16        1           0.000000095   -0.000000477   -0.000000316
     17        1          -0.000000046   -0.000000400   -0.000000522
     18        1          -0.000000384    0.000001278   -0.000000507
     19        1           0.000000893    0.000000914    0.000001227
     20        1          -0.000000063   -0.000000262   -0.000002532
     21        1          -0.000000505   -0.000000336    0.000000342
     22        1          -0.000000231   -0.000000401   -0.000001161
     23        1           0.000000141    0.000000526    0.000000113
     24        1           0.000000627    0.000000282   -0.000000124
     25        1           0.000000246   -0.000000104   -0.000000415
     26        1           0.000000005    0.000000156   -0.000000743
     27        1          -0.000000479   -0.000000077    0.000000834
     28        1           0.000000575    0.000000859   -0.000000416
     29        1          -0.000000250   -0.000000342   -0.000000555
     30        1           0.000000430    0.000000181   -0.000000120
     31        8          -0.000002791   -0.000012990   -0.000003054
     32        1          -0.000000079    0.000001823   -0.000001016
     33        1           0.000002600    0.000003833    0.000003377
     34       29           0.000001133    0.000013440   -0.000003016
     35        6           0.000000000    0.000000000    0.000000000
     36        1          -0.000000193   -0.000000001   -0.000000437
     37        1          -0.000000475    0.000000359   -0.000000455
     38        1           0.000000170    0.000000853    0.000000029
     39        6           0.000000336   -0.000002147   -0.000002799
     40        1          -0.000000130    0.000001172    0.000000336
     41        1          -0.000000593    0.000000460    0.000000706
     42        6           0.000003467   -0.000001265    0.000002772
     43        1           0.000001439    0.000000147   -0.000000042
     44        1          -0.000002409   -0.000000332   -0.000000168
     45        6          -0.000003443    0.000012835    0.000000184
     46        8           0.000000069   -0.000006854    0.000004893
     47        7          -0.000001261   -0.000005036   -0.000001584
     48        1          -0.000000478   -0.000000405   -0.000000318
     49        1           0.000001062    0.000000477   -0.000000075
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013440 RMS     0.000002825

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000007719 RMS     0.000001519
 Search for a local minimum.
 Step number  29 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28   29
 DE=  8.21D-08 DEPred=-1.44D-08 R=-5.71D+00
 Trust test=-5.71D+00 RLast= 3.73D-03 DXMaxT set to 1.88D-01
 ITU= -1  0  0  0  0 -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00070   0.00164   0.00171   0.00230   0.00232
     Eigenvalues ---    0.00236   0.00267   0.00507   0.00582   0.00626
     Eigenvalues ---    0.00772   0.01184   0.01290   0.01404   0.01561
     Eigenvalues ---    0.01838   0.01875   0.01913   0.01948   0.01971
     Eigenvalues ---    0.02061   0.02242   0.02271   0.02364   0.02425
     Eigenvalues ---    0.02735   0.03254   0.03584   0.03773   0.04034
     Eigenvalues ---    0.04074   0.04301   0.04520   0.04726   0.04869
     Eigenvalues ---    0.04995   0.05157   0.05320   0.05324   0.05345
     Eigenvalues ---    0.05352   0.05363   0.05459   0.05481   0.05562
     Eigenvalues ---    0.05573   0.07276   0.08211   0.09166   0.09443
     Eigenvalues ---    0.09640   0.10534   0.12032   0.12211   0.12604
     Eigenvalues ---    0.12957   0.13065   0.13179   0.14262   0.15479
     Eigenvalues ---    0.15783   0.15913   0.15979   0.15990   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16014   0.16024   0.16030   0.16040   0.16054
     Eigenvalues ---    0.16059   0.16108   0.16181   0.16260   0.18089
     Eigenvalues ---    0.21323   0.21657   0.21968   0.22448   0.23164
     Eigenvalues ---    0.23536   0.24072   0.24342   0.24523   0.24792
     Eigenvalues ---    0.25302   0.25489   0.27078   0.27381   0.27755
     Eigenvalues ---    0.28468   0.30326   0.31871   0.32406   0.32905
     Eigenvalues ---    0.33497   0.33653   0.33839   0.33866   0.33907
     Eigenvalues ---    0.33953   0.33956   0.33981   0.34015   0.34056
     Eigenvalues ---    0.34123   0.34165   0.34189   0.34196   0.34249
     Eigenvalues ---    0.34255   0.36186   0.36293   0.36365   0.36408
     Eigenvalues ---    0.39563   0.40194   0.42678   0.42912   0.44939
     Eigenvalues ---    0.45094   0.45149   0.45187   0.45517   0.45808
     Eigenvalues ---    0.50256   0.50908   0.51464   0.51786   0.53717
     Eigenvalues ---    0.53975   0.56586   0.691441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-1.67862094D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.75245   -0.79990   -0.19152    0.37893   -0.13996
 Iteration  1 RMS(Cart)=  0.00050295 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00000   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00000   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00000   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93625   0.00000   0.00001   0.00000   0.00001   2.93625
    R2        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
    R3        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R4        2.07352   0.00000   0.00000   0.00000   0.00000   2.07352
    R5        2.83962   0.00000   0.00000   0.00001   0.00001   2.83963
    R6        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
    R7        2.07553   0.00000   0.00000   0.00000   0.00000   2.07553
    R8        2.61945   0.00000   0.00001   0.00000   0.00001   2.61945
    R9        2.65234   0.00000  -0.00001   0.00000  -0.00001   2.65233
   R10        2.66225   0.00000   0.00000   0.00001   0.00001   2.66226
   R11        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R12        2.57857   0.00000   0.00000   0.00000   0.00000   2.57857
   R13        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R14        2.54570   0.00000   0.00001  -0.00001   0.00000   2.54570
   R15        2.03706   0.00000   0.00000   0.00000   0.00000   2.03706
   R16        3.73509   0.00000  -0.00001   0.00000  -0.00001   3.73508
   R17        2.93499   0.00000  -0.00002   0.00000  -0.00002   2.93498
   R18        2.07415   0.00000   0.00000   0.00000   0.00000   2.07416
   R19        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
   R20        2.06908   0.00000   0.00000   0.00000   0.00000   2.06908
   R21        2.84213   0.00000   0.00000   0.00000   0.00000   2.84213
   R22        2.07024   0.00000   0.00000   0.00000   0.00000   2.07024
   R23        2.07664   0.00000   0.00000   0.00000   0.00000   2.07664
   R24        2.61938   0.00000   0.00000   0.00000   0.00000   2.61938
   R25        2.65487   0.00000   0.00000   0.00000  -0.00001   2.65487
   R26        2.65899   0.00000  -0.00001   0.00001   0.00000   2.65899
   R27        2.03526   0.00000   0.00000   0.00000   0.00000   2.03526
   R28        2.57639   0.00000   0.00000   0.00000   0.00000   2.57640
   R29        1.91791   0.00000   0.00000   0.00000   0.00000   1.91791
   R30        2.54924   0.00000   0.00000  -0.00001   0.00000   2.54923
   R31        2.03702   0.00000   0.00000   0.00000   0.00000   2.03702
   R32        3.72463   0.00000   0.00002  -0.00001   0.00001   3.72464
   R33        1.84551   0.00000   0.00000   0.00000   0.00000   1.84551
   R34        1.84396   0.00000   0.00000   0.00000   0.00000   1.84396
   R35        3.79162   0.00000   0.00002  -0.00001   0.00002   3.79164
   R36        3.74047   0.00000  -0.00002   0.00001   0.00000   3.74047
   R37        2.07231   0.00000   0.00000   0.00000   0.00000   2.07231
   R38        2.07499   0.00000   0.00000   0.00000   0.00000   2.07499
   R39        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R40        2.91398   0.00000  -0.00001   0.00000  -0.00001   2.91397
   R41        2.08143   0.00000   0.00000   0.00000   0.00000   2.08144
   R42        2.07548   0.00000   0.00000   0.00000   0.00000   2.07548
   R43        2.94582   0.00000   0.00001   0.00000   0.00001   2.94584
   R44        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R45        2.07605   0.00000  -0.00001   0.00000  -0.00001   2.07604
   R46        2.86253   0.00000  -0.00001   0.00000  -0.00001   2.86252
   R47        2.45314   0.00000   0.00000  -0.00001  -0.00001   2.45313
   R48        2.53670   0.00000   0.00000   0.00000   0.00001   2.53671
   R49        1.92119   0.00000   0.00000   0.00000   0.00000   1.92119
   R50        1.91673   0.00000   0.00000   0.00000   0.00000   1.91673
    A1        1.93981   0.00000   0.00000   0.00000   0.00000   1.93980
    A2        1.91522   0.00000   0.00000   0.00000   0.00000   1.91522
    A3        1.95194   0.00000  -0.00001   0.00000  -0.00001   1.95193
    A4        1.88483   0.00000   0.00000   0.00000   0.00000   1.88483
    A5        1.89144   0.00000   0.00000   0.00000   0.00001   1.89144
    A6        1.87833   0.00000   0.00001   0.00000   0.00001   1.87834
    A7        1.96513   0.00000  -0.00001   0.00000  -0.00001   1.96512
    A8        1.90871   0.00000   0.00001   0.00000   0.00000   1.90871
    A9        1.91488   0.00000  -0.00001   0.00000  -0.00002   1.91486
   A10        1.89494   0.00000   0.00001   0.00001   0.00002   1.89496
   A11        1.91890   0.00000   0.00000   0.00000   0.00000   1.91890
   A12        1.85806   0.00000   0.00001   0.00000   0.00000   1.85807
   A13        2.29766   0.00000  -0.00001   0.00002   0.00001   2.29767
   A14        2.15544   0.00000   0.00000  -0.00001  -0.00001   2.15543
   A15        1.82854   0.00000   0.00001  -0.00002  -0.00001   1.82854
   A16        1.90647   0.00000  -0.00001   0.00001   0.00000   1.90648
   A17        2.23615   0.00000   0.00001   0.00000   0.00000   2.23616
   A18        2.14049   0.00000   0.00000  -0.00001   0.00000   2.14048
   A19        1.91547   0.00000   0.00000   0.00001   0.00001   1.91548
   A20        2.18172   0.00000   0.00001  -0.00001  -0.00001   2.18171
   A21        2.18586   0.00000   0.00000   0.00000   0.00000   2.18586
   A22        1.90312   0.00000   0.00000  -0.00001   0.00000   1.90312
   A23        2.17515   0.00000  -0.00001   0.00001   0.00000   2.17515
   A24        2.20491   0.00000   0.00001   0.00000   0.00001   2.20492
   A25        1.87115   0.00000   0.00000   0.00000   0.00000   1.87115
   A26        2.16158  -0.00001  -0.00002  -0.00001  -0.00003   2.16155
   A27        2.25014   0.00001   0.00002   0.00001   0.00003   2.25017
   A28        1.95630   0.00000   0.00001   0.00000   0.00001   1.95631
   A29        1.94289   0.00000   0.00001   0.00001   0.00002   1.94290
   A30        1.91396   0.00000   0.00000   0.00000   0.00000   1.91396
   A31        1.88854   0.00000   0.00000   0.00000  -0.00001   1.88854
   A32        1.87433   0.00000  -0.00001  -0.00001  -0.00002   1.87431
   A33        1.88518   0.00000   0.00000   0.00000   0.00000   1.88517
   A34        1.98272   0.00000   0.00002   0.00001   0.00003   1.98275
   A35        1.91000   0.00000   0.00001  -0.00001   0.00000   1.91000
   A36        1.91012   0.00000  -0.00001   0.00001   0.00000   1.91012
   A37        1.88761   0.00000  -0.00002   0.00000  -0.00002   1.88759
   A38        1.91336   0.00000   0.00000   0.00000   0.00000   1.91336
   A39        1.85564   0.00000   0.00000   0.00000  -0.00001   1.85563
   A40        2.30207   0.00000  -0.00003   0.00000  -0.00002   2.30205
   A41        2.15208   0.00000   0.00003   0.00000   0.00003   2.15211
   A42        1.82892   0.00000   0.00000  -0.00001  -0.00001   1.82891
   A43        1.90681   0.00000   0.00000   0.00001   0.00000   1.90682
   A44        2.24077   0.00000   0.00000   0.00000  -0.00001   2.24076
   A45        2.13554   0.00000   0.00001   0.00000   0.00000   2.13554
   A46        1.91446   0.00000   0.00000   0.00001   0.00001   1.91447
   A47        2.18324   0.00000   0.00000   0.00000   0.00000   2.18324
   A48        2.18546   0.00000   0.00000  -0.00001  -0.00001   2.18545
   A49        1.90330   0.00000   0.00000   0.00000  -0.00001   1.90330
   A50        2.17879   0.00000   0.00000   0.00000   0.00000   2.17879
   A51        2.20109   0.00000   0.00000   0.00000   0.00001   2.20110
   A52        1.87126   0.00000   0.00000   0.00000   0.00000   1.87126
   A53        2.23831  -0.00001  -0.00003  -0.00003  -0.00006   2.23825
   A54        2.17196   0.00001   0.00002   0.00003   0.00005   2.17202
   A55        1.98195   0.00000   0.00001   0.00001   0.00002   1.98197
   A56        2.08148   0.00000   0.00011   0.00002   0.00013   2.08161
   A57        2.20782  -0.00001  -0.00016  -0.00002  -0.00018   2.20764
   A58        1.67742   0.00000   0.00000   0.00002   0.00002   1.67744
   A59        1.56001   0.00000   0.00004   0.00000   0.00004   1.56005
   A60        2.91564   0.00000   0.00000  -0.00006  -0.00006   2.91559
   A61        2.86661   0.00000   0.00005   0.00001   0.00005   2.86667
   A62        1.63927   0.00000  -0.00003   0.00001  -0.00002   1.63925
   A63        1.44997   0.00000  -0.00001  -0.00002  -0.00003   1.44994
   A64        1.88163   0.00000   0.00000   0.00000   0.00001   1.88164
   A65        1.87358   0.00000  -0.00001   0.00001   0.00000   1.87357
   A66        1.94081   0.00000   0.00000   0.00001   0.00001   1.94082
   A67        1.88616   0.00000  -0.00001   0.00000  -0.00001   1.88615
   A68        1.94776   0.00000   0.00001  -0.00001   0.00000   1.94776
   A69        1.93111   0.00000   0.00001  -0.00001   0.00000   1.93111
   A70        1.91431   0.00000   0.00000   0.00001   0.00001   1.91432
   A71        1.91415   0.00000   0.00001  -0.00001   0.00000   1.91415
   A72        1.94955   0.00000  -0.00001   0.00000  -0.00001   1.94954
   A73        1.86193   0.00000  -0.00001   0.00001   0.00000   1.86193
   A74        1.91179   0.00000  -0.00001   0.00000  -0.00001   1.91178
   A75        1.91004   0.00000   0.00001   0.00000   0.00001   1.91005
   A76        1.90970   0.00000   0.00000   0.00000   0.00000   1.90970
   A77        1.90776   0.00000  -0.00001   0.00000  -0.00001   1.90776
   A78        1.96004   0.00000  -0.00001  -0.00002  -0.00003   1.96002
   A79        1.87120   0.00000   0.00001   0.00001   0.00001   1.87121
   A80        1.92617   0.00000   0.00000  -0.00001  -0.00001   1.92617
   A81        1.88664   0.00000   0.00001   0.00002   0.00003   1.88667
   A82        2.13179   0.00001   0.00001   0.00001   0.00002   2.13182
   A83        2.08277   0.00000  -0.00002   0.00000  -0.00002   2.08276
   A84        2.06829   0.00000   0.00000  -0.00001  -0.00001   2.06828
   A85        2.10172   0.00000   0.00001   0.00000   0.00001   2.10173
   A86        2.12293   0.00000   0.00000   0.00000   0.00000   2.12292
   A87        2.05844   0.00000  -0.00001   0.00000   0.00000   2.05843
   A88        2.74319   0.00000  -0.00003  -0.00004  -0.00007   2.74312
   A89        2.38586   0.00000   0.00003   0.00005   0.00009   2.38595
    D1       -1.04713   0.00000  -0.00002  -0.00002  -0.00004  -1.04717
    D2        1.06103   0.00000  -0.00001  -0.00001  -0.00002   1.06101
    D3        3.09292   0.00000  -0.00001  -0.00001  -0.00002   3.09290
    D4       -3.13069   0.00000  -0.00002  -0.00002  -0.00004  -3.13073
    D5       -1.02253   0.00000  -0.00001   0.00000  -0.00002  -1.02255
    D6        1.00936   0.00000  -0.00001  -0.00001  -0.00002   1.00934
    D7        1.06937   0.00000  -0.00002  -0.00002  -0.00004   1.06933
    D8       -3.10565   0.00000  -0.00002   0.00000  -0.00002  -3.10568
    D9       -1.07376   0.00000  -0.00001  -0.00001  -0.00002  -1.07379
   D10        1.68903   0.00000  -0.00024  -0.00010  -0.00034   1.68869
   D11       -1.38334   0.00000  -0.00020  -0.00010  -0.00030  -1.38364
   D12       -0.42700   0.00000  -0.00025  -0.00010  -0.00035  -0.42736
   D13        2.78381   0.00000  -0.00020  -0.00011  -0.00031   2.78350
   D14       -2.45328   0.00000  -0.00026  -0.00011  -0.00037  -2.45365
   D15        0.75753   0.00000  -0.00022  -0.00011  -0.00033   0.75720
   D16       -3.07528   0.00000   0.00004  -0.00004   0.00000  -3.07528
   D17        0.05357   0.00000   0.00006   0.00003   0.00009   0.05366
   D18        0.00662   0.00000   0.00000  -0.00003  -0.00003   0.00659
   D19        3.13548   0.00000   0.00002   0.00003   0.00005   3.13553
   D20        3.08422   0.00000  -0.00003   0.00002  -0.00002   3.08420
   D21       -0.07418   0.00000  -0.00003   0.00001  -0.00002  -0.07420
   D22       -0.00390   0.00000   0.00001   0.00001   0.00002  -0.00388
   D23        3.12089   0.00000   0.00001   0.00000   0.00001   3.12090
   D24       -0.00708   0.00000  -0.00001   0.00004   0.00003  -0.00704
   D25        3.10965   0.00000   0.00000  -0.00003  -0.00003   3.10962
   D26       -3.13677   0.00000  -0.00003  -0.00002  -0.00004  -3.13681
   D27       -0.02004   0.00000  -0.00002  -0.00008  -0.00011  -0.02015
   D28       -0.00041   0.00000  -0.00001   0.00002   0.00001  -0.00040
   D29        3.13860   0.00000   0.00000  -0.00001  -0.00001   3.13860
   D30       -3.12514   0.00000  -0.00001   0.00002   0.00001  -3.12513
   D31        0.01387   0.00000   0.00000  -0.00001   0.00000   0.01386
   D32        0.00452   0.00000   0.00001  -0.00004  -0.00002   0.00449
   D33       -3.11053   0.00000   0.00001   0.00004   0.00004  -3.11048
   D34       -3.13444   0.00000   0.00000  -0.00001  -0.00001  -3.13445
   D35        0.03370   0.00000  -0.00001   0.00006   0.00006   0.03376
   D36       -2.21729   0.00000   0.00029   0.00011   0.00039  -2.21690
   D37        1.18259   0.00000   0.00022   0.00009   0.00031   1.18290
   D38        0.23665   0.00000   0.00009   0.00002   0.00011   0.23676
   D39        0.89376   0.00000   0.00029   0.00002   0.00032   0.89408
   D40       -1.98954   0.00000   0.00022   0.00001   0.00023  -1.98931
   D41       -2.93548   0.00000   0.00009  -0.00006   0.00003  -2.93545
   D42       -1.08293   0.00000  -0.00001  -0.00004  -0.00004  -1.08297
   D43        3.08882   0.00000   0.00000  -0.00003  -0.00004   3.08878
   D44        1.06181   0.00000   0.00000  -0.00003  -0.00003   1.06179
   D45        1.03508   0.00000   0.00000  -0.00003  -0.00003   1.03505
   D46       -1.07635   0.00000   0.00000  -0.00003  -0.00002  -1.07638
   D47       -3.10336   0.00000   0.00000  -0.00002  -0.00002  -3.10337
   D48        3.12019   0.00000   0.00000  -0.00003  -0.00002   3.12017
   D49        1.00876   0.00000   0.00001  -0.00002  -0.00002   1.00874
   D50       -1.01825   0.00000   0.00001  -0.00002  -0.00001  -1.01826
   D51       -1.93195   0.00000  -0.00045  -0.00014  -0.00059  -1.93254
   D52        1.19112   0.00000  -0.00039  -0.00011  -0.00050   1.19061
   D53        0.19199   0.00000  -0.00044  -0.00014  -0.00058   0.19141
   D54       -2.96812   0.00000  -0.00038  -0.00012  -0.00050  -2.96862
   D55        2.20827   0.00000  -0.00045  -0.00015  -0.00060   2.20767
   D56       -0.95185   0.00000  -0.00040  -0.00012  -0.00052  -0.95237
   D57        3.12775   0.00000   0.00006   0.00003   0.00009   3.12783
   D58       -0.02550   0.00000   0.00003   0.00004   0.00008  -0.02543
   D59        0.00217   0.00000   0.00001   0.00000   0.00001   0.00218
   D60        3.13210   0.00000  -0.00002   0.00002   0.00000   3.13211
   D61       -3.13262   0.00000  -0.00005  -0.00002  -0.00007  -3.13270
   D62        0.00257   0.00000  -0.00006  -0.00001  -0.00008   0.00250
   D63       -0.00529   0.00000  -0.00001   0.00000  -0.00001  -0.00530
   D64        3.12991   0.00000  -0.00002   0.00001  -0.00001   3.12989
   D65        0.00169   0.00000  -0.00001  -0.00001  -0.00001   0.00168
   D66       -3.07963   0.00000   0.00008  -0.00002   0.00007  -3.07957
   D67       -3.12909   0.00000   0.00002  -0.00002   0.00000  -3.12909
   D68        0.07277   0.00000   0.00011  -0.00003   0.00007   0.07285
   D69        0.00657   0.00000   0.00001  -0.00001   0.00000   0.00658
   D70       -3.13756   0.00000  -0.00002   0.00000  -0.00002  -3.13758
   D71       -3.12861   0.00000   0.00001  -0.00001   0.00000  -3.12861
   D72        0.01044   0.00000  -0.00002   0.00000  -0.00002   0.01042
   D73       -0.00503   0.00000   0.00000   0.00001   0.00001  -0.00502
   D74        3.07917   0.00000  -0.00009   0.00001  -0.00007   3.07910
   D75        3.13914   0.00000   0.00003   0.00000   0.00003   3.13917
   D76       -0.05984   0.00000  -0.00006   0.00001  -0.00005  -0.05989
   D77        0.55308   0.00000  -0.00024   0.00009  -0.00015   0.55293
   D78        2.47014   0.00000   0.00000   0.00018   0.00017   2.47031
   D79       -2.44549   0.00000  -0.00021   0.00014  -0.00007  -2.44556
   D80       -2.51869   0.00000  -0.00014   0.00008  -0.00006  -2.51875
   D81       -0.60163   0.00000   0.00010   0.00017   0.00027  -0.60137
   D82        0.76592   0.00000  -0.00010   0.00013   0.00003   0.76595
   D83       -3.09241   0.00000  -0.00025   0.00009  -0.00016  -3.09257
   D84        1.25846   0.00000  -0.00048   0.00000  -0.00048   1.25798
   D85       -0.13489   0.00000  -0.00026   0.00003  -0.00024  -0.13513
   D86        0.22581   0.00000   0.00006  -0.00004   0.00002   0.22583
   D87       -1.70650   0.00000  -0.00017  -0.00013  -0.00029  -1.70680
   D88       -3.09985   0.00000   0.00004  -0.00009  -0.00005  -3.09990
   D89       -0.37964   0.00000  -0.00008  -0.00008  -0.00016  -0.37980
   D90        2.78859   0.00000  -0.00027  -0.00008  -0.00034   2.78824
   D91        1.44145   0.00000  -0.00019  -0.00006  -0.00025   1.44120
   D92       -1.67351   0.00000  -0.00038  -0.00005  -0.00043  -1.67394
   D93       -1.97371   0.00000  -0.00015  -0.00005  -0.00020  -1.97391
   D94        1.19452   0.00000  -0.00034  -0.00004  -0.00039   1.19413
   D95        3.10867   0.00000  -0.00006  -0.00001  -0.00007   3.10860
   D96        1.06929   0.00000  -0.00006  -0.00002  -0.00008   1.06921
   D97       -1.05145   0.00000  -0.00007  -0.00001  -0.00008  -1.05153
   D98       -1.07272   0.00000  -0.00005  -0.00001  -0.00006  -1.07278
   D99       -3.11210   0.00000  -0.00005  -0.00001  -0.00006  -3.11217
   D100       1.05034   0.00000  -0.00006   0.00000  -0.00007   1.05027
   D101       1.02819   0.00000  -0.00006  -0.00002  -0.00007   1.02812
   D102      -1.01119   0.00000  -0.00006  -0.00002  -0.00008  -1.01127
   D103      -3.13193   0.00000  -0.00007  -0.00001  -0.00008  -3.13202
   D104       1.02245   0.00000  -0.00005  -0.00003  -0.00008   1.02237
   D105      -1.02177   0.00000  -0.00006  -0.00004  -0.00009  -1.02186
   D106      -3.11552   0.00000  -0.00006  -0.00005  -0.00011  -3.11563
   D107      -3.13621   0.00000  -0.00006  -0.00002  -0.00008  -3.13630
   D108       1.10275   0.00000  -0.00007  -0.00003  -0.00009   1.10266
   D109      -0.99100   0.00000  -0.00007  -0.00004  -0.00011  -0.99111
   D110      -1.10066   0.00000  -0.00007  -0.00001  -0.00008  -1.10074
   D111       3.13830   0.00000  -0.00007  -0.00002  -0.00009   3.13821
   D112       1.04455   0.00000  -0.00007  -0.00003  -0.00011   1.04444
   D113       1.10053   0.00000   0.00024   0.00015   0.00038   1.10092
   D114      -2.01314   0.00000   0.00029   0.00013   0.00043  -2.01272
   D115      -3.04674   0.00000   0.00023   0.00013   0.00036  -3.04638
   D116       0.12277   0.00000   0.00029   0.00012   0.00041   0.12317
   D117      -1.00544   0.00000   0.00024   0.00015   0.00039  -1.00505
   D118       2.16406   0.00000   0.00030   0.00013   0.00043   2.16450
   D119       3.11887   0.00000  -0.00001  -0.00004  -0.00006   3.11881
   D120      -0.00703   0.00000  -0.00009   0.00000  -0.00008  -0.00711
   D121       0.00417   0.00000   0.00004  -0.00006  -0.00002   0.00415
   D122      -3.12172   0.00000  -0.00003  -0.00001  -0.00004  -3.12177
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002376     0.001800     NO 
 RMS     Displacement     0.000503     0.001200     YES
 Predicted change in Energy=-5.687923D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.155277    2.790716    0.365294
      3          6           0       -2.909046    2.075687   -0.074768
      4          6           0       -2.585409    0.728432   -0.114613
      5          7           0       -1.740898    2.736534   -0.485459
      6          6           0       -0.763783    1.822392   -0.752869
      7          7           0       -1.247619    0.584670   -0.532205
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.205133    1.131033    3.066660
     10          6           0        2.584842    0.325676    1.958224
     11          6           0        1.275752    0.212874    1.516780
     12          7           0        3.325008   -0.506632    1.101985
     13          6           0        2.490764   -1.092827    0.196894
     14          7           0        1.229780   -0.669592    0.421789
     15          1           0       -3.902369    2.481247    2.529744
     16          1           0       -4.995647    3.809549    2.102534
     17          1           0       -3.246602    4.031009    1.953566
     18          1           0       -5.002414    2.101849    0.276968
     19          1           0       -4.364639    3.629844   -0.311716
     20          1           0       -3.210675   -0.113966    0.134238
     21          1           0       -1.644688    3.742264   -0.583349
     22          1           0        0.230374    2.068991   -1.088797
     23          1           0        4.968101    1.917567    1.983942
     24          1           0        3.551135    2.988996    1.935262
     25          1           0        4.510681    2.841892    3.418621
     26          1           0        2.397899    1.542784    3.682296
     27          1           0        3.787006    0.468962    3.722933
     28          1           0        0.393476    0.687679    1.911877
     29          1           0        4.329411   -0.645047    1.147472
     30          1           0        2.802333   -1.780879   -0.572181
     31          8           0       -1.529832   -1.633191   -2.219997
     32          1           0       -1.451923   -2.515180   -2.632035
     33          1           0       -2.116039   -1.024954   -2.708422
     34         29           0       -0.324211   -1.155851   -0.688835
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.804567   -4.483200    3.072324
     37          1           0       -2.451391   -2.745748    3.109362
     38          1           0       -3.943227   -3.340838    2.352501
     39          6           0       -2.157960   -3.676084    1.140002
     40          1           0       -2.275838   -2.740565    0.570706
     41          1           0       -2.627993   -4.469484    0.543478
     42          6           0       -0.641528   -3.990332    1.318207
     43          1           0       -0.526585   -4.923876    1.879914
     44          1           0       -0.172870   -3.193761    1.912127
     45          6           0        0.086615   -4.079583   -0.007082
     46          8           0        0.187432   -3.064141   -0.809503
     47          7           0        0.620920   -5.251205   -0.386252
     48          1           0        1.095938   -5.334729   -1.281217
     49          1           0        0.554926   -6.079207    0.195846
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553798   0.000000
     3  C    2.542897   1.502668   0.000000
     4  C    3.550412   2.635870   1.386155   0.000000
     5  N    3.326296   2.560458   1.403552   2.209797   0.000000
     6  C    4.443380   3.700023   2.264097   2.218658   1.364521
     7  N    4.572172   3.758539   2.278754   1.408805   2.208173
     8  C    8.270346   8.569265   7.503220   7.379340   6.614561
     9  C    7.686705   8.014209   6.938597   6.619136   6.297492
    10  C    7.286361   7.351398   6.113788   5.584834   5.522305
    11  C    6.177945   6.121051   4.849292   4.223247   4.413389
    12  N    8.345339   8.207916   6.849566   6.159426   6.221054
    13  C    8.060000   7.699359   6.266677   5.401996   5.747746
    14  N    6.767492   6.401231   4.991293   4.098520   4.609742
    15  H    1.096177   2.201040   2.816851   3.435021   3.718680
    16  H    1.094988   2.182257   3.478624   4.496473   4.294469
    17  H    1.097259   2.210571   2.837493   3.952411   3.145100
    18  H    2.177803   1.095437   2.122874   2.807405   3.409049
    19  H    2.184473   1.098322   2.142498   3.409208   2.777086
    20  H    3.911559   3.063141   2.220190   1.078201   3.266438
    21  H    3.441674   2.847529   2.152843   3.191842   1.015052
    22  H    5.335239   4.676451   3.299130   3.267227   2.166920
    23  H    9.137880   9.306902   8.143263   7.929280   7.195784
    24  H    7.620627   7.867204   6.827027   6.853416   5.824881
    25  H    8.731570   9.188266   8.236697   8.203959   7.371240
    26  H    6.948819   7.450097   6.524047   6.317678   5.993735
    27  H    8.559137   8.929957   7.863919   7.443236   7.308226
    28  H    5.169488   5.244601   4.096337   3.603066   3.807963
    29  H    9.300743   9.187284   7.828890   7.161985   7.137941
    30  H    8.875401   8.377749   6.909441   5.961021   6.407456
    31  O    6.870795   5.757399   4.501112   3.335288   4.706131
    32  H    7.785072   6.666681   5.453337   4.259486   5.680827
    33  H    6.567688   5.307123   4.144752   3.165835   4.385326
    34  Cu   6.342513   5.600325   4.183454   2.998878   4.147171
    35  C    6.993311   6.812407   6.187877   5.023194   7.052536
    36  H    7.989322   7.877962   7.275583   6.112749   8.118730
    37  H    6.393889   6.409802   5.796065   4.741508   6.594161
    38  H    6.670317   6.449024   6.024941   4.948664   7.059655
    39  C    7.271316   6.812411   5.926438   4.599623   6.628555
    40  H    6.430570   5.845473   4.900395   3.549568   5.603594
    41  H    8.011901   7.421243   6.580310   5.239582   7.332963
    42  C    8.075966   7.696563   6.624092   5.300790   7.050713
    43  H    8.958889   8.658892   7.647927   6.337624   8.108726
    44  H    7.576435   7.352974   6.261110   5.031065   6.586011
    45  C    8.668906   8.082903   6.845869   5.501662   7.073055
    46  O    8.100197   7.383672   6.045316   4.749224   6.121380
    47  N   10.004338   9.383462   8.138859   6.790463   8.330186
    48  H   10.533837   9.813720   8.509388   7.188546   8.592215
    49  H   10.587434  10.044414   8.864233   7.503468   9.135222
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347125   0.000000
     8  C    5.914799   6.419062   0.000000
     9  C    5.551493   5.751291   1.553124   0.000000
    10  C    4.561083   4.577890   2.558271   1.503992   0.000000
    11  C    3.449864   3.271693   3.666196   2.639631   1.386115
    12  N    5.057969   4.976992   3.249357   2.560521   1.404894
    13  C    4.471312   4.161862   4.432860   3.700194   2.263467
    14  N    3.400603   2.936118   4.651196   3.760267   2.277582
    15  H    4.589157   4.474397   8.016817   7.254511   6.859813
    16  H    5.478211   5.602625   9.245543   8.680828   8.343981
    17  H    4.285694   4.695981   7.587003   7.160567   6.909071
    18  H    4.370887   4.129779   9.398594   8.722883   7.971692
    19  H    4.053106   4.363200   9.051057   8.657882   8.022808
    20  H    3.244028   2.187653   8.079952   7.163219   6.091652
    21  H    2.119113   3.182872   6.719948   6.607712   6.001800
    22  H    1.077964   2.167364   5.333942   5.195843   4.226939
    23  H    6.352455   6.836870   1.097596   2.213362   2.866130
    24  H    5.215892   5.907387   1.096183   2.202681   2.833289
    25  H    6.801520   7.339080   1.094911   2.180681   3.488977
    26  H    5.453907   5.654185   2.178221   1.095523   2.118661
    27  H    6.524895   6.592954   2.180822   1.098913   2.140076
    28  H    3.118925   2.945733   4.099920   3.071726   2.221549
    29  H    5.969939   5.952880   3.263103   2.846357   2.154795
    30  H    5.072809   4.690366   5.300230   4.677889   3.299670
    31  O    3.831494   2.801284   8.371137   7.616402   6.182656
    32  H    4.776958   3.749680   9.000402   8.213292   6.740654
    33  H    3.709469   2.842703   8.806035   8.143385   6.760182
    34  Cu   3.011188   1.976520   6.489072   5.638249   4.202908
    35  C    6.627269   5.380627   9.108031   7.697870   6.720788
    36  H    7.652280   6.410930   9.691932   8.224119   7.308368
    37  H    6.215525   5.079544   8.288843   6.857661   6.010192
    38  H    6.812572   5.567535   9.828706   8.462075   7.497631
    39  C    5.979960   4.666800   8.769018   7.455411   6.259212
    40  H    4.985854   3.651142   8.369605   7.159616   5.912127
    41  H    6.689058   5.348551   9.754798   8.470985   7.222791
    42  C    6.171876   4.972124   7.971844   6.639448   5.426510
    43  H    7.245684   6.056591   8.601132   7.210825   6.102860
    44  H    5.710795   4.626704   6.987296   5.607825   4.471414
    45  C    6.009383   4.879671   7.958797   6.806142   5.432299
    46  O    4.978576   3.930660   7.443854   6.459926   4.989864
    47  N    7.217173   6.129452   8.815340   7.702839   6.360436
    48  H    7.413642   6.410348   9.053478   8.072101   6.689618
    49  H    8.066865   6.941648   9.394115   8.200776   6.946154
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211152   0.000000
    13  C    2.218830   1.363370   0.000000
    14  N    1.407076   2.208892   1.348995   0.000000
    15  H    5.743218   7.949900   7.686895   6.380455   0.000000
    16  H    7.253250   9.426761   9.149378   7.851341   1.772611
    17  H    5.934697   8.031279   7.890308   6.669332   1.778699
    18  H    6.672386   8.765318   8.146171   6.822177   2.535555
    19  H    6.843471   8.845319   8.340196   7.093709   3.099494
    20  H    4.705983   6.618601   5.785197   4.484311   3.598892
    21  H    5.039455   6.752137   6.410058   5.360722   4.047053
    22  H    3.365564   4.583681   4.093832   3.283371   5.508480
    23  H    4.093611   3.058487   4.288730   4.807156   8.905103
    24  H    3.613772   3.600681   4.561534   4.589613   7.494394
    25  H    4.581866   4.240900   5.471892   5.663552   8.467560
    26  H    2.778009   3.423104   4.370709   4.109746   6.473212
    27  H    3.352475   2.834536   4.068461   4.328193   8.037380
    28  H    1.077011   3.267443   3.241911   2.182189   4.696055
    29  H    3.193312   1.014914   2.117717   3.183540   8.913281
    30  H    3.266383   2.167885   1.077945   2.166993   8.528815
    31  O    5.024218   5.989506   4.722135   3.939927   6.716961
    32  H    5.665259   6.387194   5.056749   4.463583   7.590319
    33  H    5.557769   6.662796   5.446844   4.595543   6.551549
    34  Cu   3.049267   4.116470   2.951707   1.970995   6.032491
    35  C    5.691176   7.049751   6.337579   5.430614   6.119610
    36  H    6.412631   7.567498   6.913991   6.151821   7.071286
    37  H    5.018103   6.512295   5.969884   5.008442   5.455527
    38  H    6.369070   7.900871   7.148178   6.133776   5.824926
    39  C    5.201570   6.333230   5.401232   4.586023   6.548822
    40  H    4.715045   6.053280   5.057200   4.074367   5.809540
    41  H    6.173412   7.173169   6.141955   5.416309   7.340432
    42  C    4.624104   5.283591   4.411818   3.915696   7.347260
    43  H    5.455867   5.912020   5.158865   4.828030   8.164193
    44  H    3.722898   4.484657   3.801434   3.249610   6.818822
    45  C    4.707588   4.948050   3.839564   3.621988   8.086530
    46  O    4.163515   4.476496   3.194409   2.887289   7.656916
    47  N    5.822928   5.660204   4.596573   4.691995   9.420934
    48  H    6.215868   5.827429   4.703625   4.968063  10.029754
    49  H    6.469524   6.288723   5.348968   5.456227   9.929548
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769291   0.000000
    18  H    2.499795   3.100889   0.000000
    19  H    2.501813   2.557820   1.757292   0.000000
    20  H    4.738595   4.526816   2.853163   3.942920   0.000000
    21  H    4.295046   3.014207   3.834766   2.735792   4.223476
    22  H    6.365959   5.019447   5.408185   4.914698   4.254636
    23  H   10.142481   8.482270  10.117257   9.762273   8.627914
    24  H    8.587710   6.877162   8.757864   8.253429   7.654680
    25  H    9.645657   7.983472  10.045726   9.659585   8.896269
    26  H    7.892933   6.406260   8.165381   8.126492   6.840295
    27  H    9.535209   8.080253   9.580966   9.629065   7.885815
    28  H    6.230977   4.942647   5.812782   6.019997   4.097870
    29  H   10.378452   8.939309   9.766584   9.797470   7.626374
    30  H    9.960697   8.760540   8.758465   8.983833   6.279641
    31  O    7.766567   7.242174   5.678396   6.275125   3.267369
    32  H    8.658887   8.191532   6.510396   7.185340   4.063411
    33  H    7.403368   6.969581   5.198135   5.698029   3.179440
    34  Cu   7.366767   6.513537   5.781952   6.274564   3.177207
    35  C    7.670225   7.611381   6.435162   7.853806   4.185378
    36  H    8.631976   8.598765   7.483810   8.927879   5.280860
    37  H    7.103440   6.920452   6.166796   7.484147   4.044027
    38  H    7.231743   7.415427   5.920520   7.474359   3.983721
    39  C    8.063103   7.826001   6.497711   7.768751   3.848175
    40  H    7.255884   6.979176   5.565022   6.761942   2.821958
    41  H    8.750933   8.638831   6.992233   8.327449   4.413336
    42  C    8.967255   8.457659   7.564137   8.636277   4.798803
    43  H    9.812991   9.359160   8.483118   9.628085   5.778145
    44  H    8.505398   7.851551   7.351308   8.311317   4.676996
    45  C    9.618642   8.985331   8.011804   8.907397   5.159284
    46  O    9.088008   8.352741   7.402863   8.110399   4.597968
    47  N   10.947015  10.324339   9.280579  10.185008   6.429872
    48  H   11.496738  10.818434   9.742717  10.541413   6.914245
    49  H   11.499209  10.943384   9.890414  10.896119   7.054619
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563430   0.000000
    23  H    7.324581   5.648957   0.000000
    24  H    5.823006   4.584626   1.777111   0.000000
    25  H    7.396959   6.263802   1.766894   1.772772   0.000000
    26  H    6.275026   5.266724   3.103353   2.544328   2.494203
    27  H    7.665629   6.193745   2.552945   3.098705   2.499422
    28  H    4.439680   3.307366   4.737616   3.907354   4.884903
    29  H    7.611445   5.400834   2.770306   3.799025   4.165299
    30  H    7.090926   4.658688   4.990272   5.440559   6.341527
    31  O    5.620260   4.252539   8.514935   8.027890   9.397243
    32  H    6.587099   5.121165   9.064943   8.728502  10.042973
    33  H    5.240655   4.207295   8.992316   8.354188   9.818684
    34  Cu   5.074083   3.296535   6.678188   6.251716   7.498621
    35  C    8.013766   7.356696   9.578088   9.188752   9.814282
    36  H    9.075655   8.334087  10.127623   9.875301  10.358076
    37  H    7.508740   6.928067   8.835266   8.384278   8.932402
    38  H    8.004551   7.650342  10.353667   9.818674  10.527646
    39  C    7.633169   6.608901   9.098456   8.811895   9.599316
    40  H    6.614927   5.671585   8.727547   8.285137   9.237493
    41  H    8.346821   7.320262  10.028459   9.785071  10.615240
    42  C    8.025913   6.577939   8.174008   8.165182   8.811145
    43  H    9.078535   7.634555   8.775404   8.901932   9.383433
    44  H    7.516787   6.071632   7.249856   7.217703   7.786802
    45  C    8.031860   6.244657   7.984916   8.108046   8.900259
    46  O    7.052301   5.140904   7.448190   7.449074   8.452735
    47  N    9.276546   7.364195   8.712467   9.048563   9.752205
    48  H    9.507357   7.456628   8.845942   9.255168  10.030258
    49  H   10.094886   8.255227   9.307082   9.707479  10.277173
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756236   0.000000
    28  H    2.807721   3.852766   0.000000
    29  H    3.865575   2.858009   4.225169   0.000000
    30  H    5.413952   4.947663   4.250519   2.565012   0.000000
    31  O    7.768588   8.246589   5.114483   6.829861   4.637323
    32  H    8.435578   8.759971   5.857554   7.155829   4.783397
    33  H    8.234694   8.856638   5.529732   7.520377   5.415287
    34  Cu   5.813716   6.245463   3.267626   5.028831   3.190540
    35  C    7.429209   7.879691   5.387005   7.887935   6.695348
    36  H    7.984373   8.270190   6.189678   8.326471   7.212647
    37  H    6.498875   7.044744   4.616888   7.364864   6.487399
    38  H    8.113447   8.726349   5.935495   8.783845   7.515971
    39  C    7.379410   7.693865   5.113516   7.160532   5.579236
    40  H    7.062074   7.549548   4.547179   6.953644   5.292920
    41  H    8.441513   8.697666   6.131731   7.962198   6.161309
    42  C    6.741099   6.729036   4.827780   5.994190   4.507264
    43  H    7.322491   7.147480   5.686570   6.513489   5.193543
    44  H    5.672497   5.689919   3.922541   5.229835   4.125512
    45  C    7.110876   6.949472   5.148141   5.579457   3.602568
    46  O    6.803395   6.781056   4.639452   5.180516   2.922462
    47  N    8.115973   7.722034   6.372085   6.109165   4.103205
    48  H    8.580894   8.121957   6.852642   6.192495   4.005541
    49  H    8.581762   8.109574   6.982949   6.684491   4.910837
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976602   0.000000
    33  H    0.975781   1.633297   0.000000
    34  Cu   2.006448   2.625936   2.703056   0.000000
    35  C    5.268576   5.424486   5.837149   4.734789   0.000000
    36  H    6.144605   6.184050   6.771304   5.600869   1.096617
    37  H    5.521696   5.832302   6.076200   4.634540   1.098038
    38  H    5.445023   5.633286   5.857890   5.207799   1.095702
    39  C    3.982154   4.009296   4.673394   3.613703   1.542007
    40  H    3.093675   3.314693   3.704259   2.811869   2.176022
    41  H    4.109417   3.909774   4.764633   4.219735   2.173552
    42  C    4.343281   4.293859   5.213577   3.487576   2.566221
    43  H    5.352045   5.197668   6.227422   4.564804   2.791604
    44  H    4.620733   4.769262   5.461602   3.307715   2.790847
    45  C    3.673518   3.421233   4.634617   3.030144   3.916904
    46  O    2.643125   2.512064   3.615267   1.979371   4.535814
    47  N    4.591120   4.101957   5.544783   4.213876   4.842326
    48  H    4.634367   4.033132   5.561283   4.453174   5.766464
    49  H    5.472620   4.972589   6.412043   5.078875   4.844723
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773371   0.000000
    38  H    1.766262   1.775542   0.000000
    39  C    2.191668   2.197728   2.183969   0.000000
    40  H    3.094257   2.544724   2.513028   1.101448   0.000000
    41  H    2.535040   3.096162   2.505244   1.098297   1.764629
    42  C    2.828177   2.834224   3.520344   1.558869   2.188982
    43  H    2.608686   3.156052   3.795101   2.183081   3.088812
    44  H    3.151911   2.612613   3.798836   2.183894   2.535206
    45  C    4.243181   4.234716   4.727897   2.552789   2.776328
    46  O    5.102389   4.735216   5.209336   3.110612   2.842073
    47  N    4.928037   5.285426   5.655237   3.540146   3.950986
    48  H    5.906976   6.209956   6.524775   4.381924   4.639847
    49  H    4.701868   5.351492   5.690624   3.745154   4.393208
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185368   0.000000
    43  H    2.531492   1.095551   0.000000
    44  H    3.086794   1.098592   1.766196   0.000000
    45  C    2.797184   1.514778   2.156294   2.129642   0.000000
    46  O    3.425225   2.464174   3.346849   2.748433   1.298139
    47  N    3.468562   2.467541   2.561137   3.185235   1.342367
    48  H    4.236251   3.403410   3.576889   4.048587   2.053665
    49  H    3.583717   2.656049   2.310961   3.435273   2.063732
                   46         47         48         49
    46  O    0.000000
    47  N    2.269428   0.000000
    48  H    2.490676   1.016651   0.000000
    49  H    3.199437   1.014288   1.740303   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.184831    1.287783    1.669178
      2          6           0        4.706732    1.993731    0.370198
      3          6           0        3.510978    1.322940   -0.244798
      4          6           0        2.154756    1.595190   -0.155532
      5          7           0        3.591502    0.157755   -1.023142
      6          6           0        2.337645   -0.247972   -1.376904
      7          7           0        1.436060    0.608350   -0.858635
      8          6           0        0.780779   -5.621330    0.543521
      9          6           0        0.144579   -4.510556    1.423080
     10          6           0       -0.355040   -3.330860    0.635241
     11          6           0        0.089532   -2.020892    0.547752
     12          7           0       -1.454071   -3.395620   -0.237493
     13          6           0       -1.656893   -2.175994   -0.812083
     14          7           0       -0.725728   -1.313573   -0.354974
     15          1           0        4.395114    1.281529    2.429382
     16          1           0        6.048146    1.819502    2.082653
     17          1           0        5.491993    0.251327    1.481062
     18          1           0        4.445551    3.033158    0.596818
     19          1           0        5.530068    2.030934   -0.355781
     20          1           0        1.671651    2.407343    0.363634
     21          1           0        4.454426   -0.302960   -1.294126
     22          1           0        2.121630   -1.116327   -1.977988
     23          1           0        0.059539   -6.052260   -0.162758
     24          1           0        1.633019   -5.237165   -0.028949
     25          1           0        1.140622   -6.435341    1.181274
     26          1           0        0.884371   -4.149570    2.145969
     27          1           0       -0.679593   -4.937175    2.011592
     28          1           0        0.910675   -1.557168    1.067980
     29          1           0       -2.008525   -4.226567   -0.416822
     30          1           0       -2.438689   -1.950842   -1.519238
     31          8           0       -0.503868    2.227748   -2.067530
     32          1           0       -1.347819    2.632493   -2.346239
     33          1           0        0.279490    2.631980   -2.485973
     34         29           0       -0.536648    0.550483   -0.966828
     35          6           0       -1.490678    2.828483    3.072822
     36          1           0       -2.342416    2.975928    3.747635
     37          1           0       -0.924661    1.958631    3.431528
     38          1           0       -0.848022    3.711626    3.160083
     39          6           0       -1.959609    2.639149    1.616099
     40          1           0       -1.084757    2.527269    0.956323
     41          1           0       -2.494903    3.537446    1.280273
     42          6           0       -2.887866    1.395769    1.466371
     43          1           0       -3.759944    1.511570    2.119289
     44          1           0       -2.349213    0.498134    1.799551
     45          6           0       -3.327649    1.175967    0.033601
     46          8           0       -2.482751    0.908102   -0.914851
     47          7           0       -4.627742    1.290946   -0.280227
     48          1           0       -4.938545    1.166400   -1.240159
     49          1           0       -5.326183    1.515838    0.420048
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2173148      0.1888301      0.1284337
 Standard basis: LANL2DZ (5D, 7F)
 There are   267 symmetry adapted cartesian basis functions of A   symmetry.
 There are   265 symmetry adapted basis functions of A   symmetry.
   265 basis functions,   685 primitive gaussians,   267 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2163.1126479506 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50564.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   265 RedAO= T EigKep=  1.56D-03  NBF=   265
 NBsUse=   265 1.00D-06 EigRej= -1.00D+00 NBFU=   265
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Cu_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000021    0.000011   -0.000095 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1169.59140571     A.U. after   10 cycles
            NFock= 10  Conv=0.30D-08     -V/T= 2.0685
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14028 NPrTT=   97704 LenC2=   12870 LenP2D=   50564.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000678    0.000001877    0.000000283
      3        6          -0.000002419   -0.000005143    0.000000155
      4        6           0.000000011   -0.000000763    0.000003537
      5        7           0.000002696    0.000002148   -0.000000066
      6        6          -0.000002778    0.000001521    0.000002168
      7        7           0.000000847    0.000002485   -0.000005679
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000350   -0.000000205    0.000000048
     10        6           0.000000102   -0.000000779   -0.000001562
     11        6          -0.000003207   -0.000001453    0.000003390
     12        7           0.000001318    0.000001275    0.000001124
     13        6          -0.000001438    0.000000797    0.000002171
     14        7           0.000001173   -0.000001671   -0.000005001
     15        1          -0.000000060    0.000000299   -0.000000136
     16        1          -0.000000289    0.000000043    0.000000081
     17        1          -0.000000190   -0.000000087    0.000000185
     18        1          -0.000000168    0.000000557   -0.000000358
     19        1           0.000000733    0.000000057   -0.000000102
     20        1          -0.000000146   -0.000000501   -0.000001375
     21        1          -0.000000256    0.000000086    0.000000314
     22        1          -0.000000108   -0.000000311   -0.000000934
     23        1          -0.000000004    0.000000112    0.000000142
     24        1           0.000000147   -0.000000256    0.000000169
     25        1           0.000000002   -0.000000036    0.000000063
     26        1          -0.000000003    0.000000141   -0.000000322
     27        1          -0.000000241   -0.000000033   -0.000000109
     28        1           0.000000012    0.000000986   -0.000000947
     29        1           0.000000179   -0.000000301   -0.000000417
     30        1           0.000000366    0.000000051    0.000000141
     31        8          -0.000001026    0.000000590   -0.000000502
     32        1          -0.000000348    0.000000237    0.000001199
     33        1          -0.000000258   -0.000000236    0.000000225
     34       29           0.000003800    0.000001558    0.000000034
     35        6           0.000000000    0.000000000    0.000000000
     36        1           0.000000220    0.000000043   -0.000000587
     37        1          -0.000000043    0.000000194   -0.000000006
     38        1           0.000000540    0.000000264   -0.000000236
     39        6           0.000000966   -0.000001297   -0.000003280
     40        1          -0.000000006    0.000000504    0.000000698
     41        1          -0.000000472   -0.000000156    0.000000228
     42        6           0.000001948   -0.000000851    0.000002226
     43        1           0.000000895    0.000000282    0.000000046
     44        1          -0.000001266   -0.000000429   -0.000000213
     45        6          -0.000001155    0.000007526   -0.000000999
     46        8           0.000000073   -0.000004025    0.000002969
     47        7          -0.000000533   -0.000004869   -0.000000252
     48        1          -0.000000180    0.000000357   -0.000000168
     49        1           0.000000793    0.000000161   -0.000000040
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007526 RMS     0.000001538

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000004051 RMS     0.000000921
 Search for a local minimum.
 Step number  30 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20   21   22   23   24
                                                     25   26   27   28   29
                                                     30
 DE=  1.25D-07 DEPred=-5.69D-09 R=-2.20D+01
 Trust test=-2.20D+01 RLast= 2.31D-03 DXMaxT set to 9.38D-02
 ITU= -1 -1  0  0  0  0 -1 -1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00068   0.00154   0.00167   0.00223   0.00231
     Eigenvalues ---    0.00236   0.00247   0.00463   0.00574   0.00608
     Eigenvalues ---    0.00717   0.01228   0.01291   0.01405   0.01564
     Eigenvalues ---    0.01836   0.01886   0.01942   0.01947   0.01980
     Eigenvalues ---    0.02052   0.02250   0.02272   0.02361   0.02415
     Eigenvalues ---    0.02731   0.03237   0.03554   0.03747   0.04035
     Eigenvalues ---    0.04065   0.04255   0.04337   0.04707   0.04815
     Eigenvalues ---    0.04995   0.05203   0.05320   0.05328   0.05343
     Eigenvalues ---    0.05352   0.05369   0.05457   0.05475   0.05562
     Eigenvalues ---    0.05574   0.07297   0.08172   0.09177   0.09456
     Eigenvalues ---    0.09642   0.11164   0.12056   0.12162   0.12613
     Eigenvalues ---    0.12968   0.13000   0.13163   0.14196   0.15476
     Eigenvalues ---    0.15799   0.15912   0.15980   0.15989   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16005   0.16009
     Eigenvalues ---    0.16012   0.16015   0.16037   0.16043   0.16060
     Eigenvalues ---    0.16079   0.16117   0.16185   0.16257   0.18109
     Eigenvalues ---    0.20812   0.21532   0.22015   0.22371   0.22493
     Eigenvalues ---    0.23191   0.23637   0.24311   0.24501   0.24743
     Eigenvalues ---    0.25313   0.25555   0.27058   0.27386   0.27772
     Eigenvalues ---    0.28520   0.30315   0.31878   0.32393   0.32926
     Eigenvalues ---    0.33482   0.33657   0.33839   0.33869   0.33896
     Eigenvalues ---    0.33950   0.33955   0.33983   0.34017   0.34057
     Eigenvalues ---    0.34125   0.34168   0.34190   0.34197   0.34237
     Eigenvalues ---    0.34257   0.36186   0.36293   0.36368   0.36408
     Eigenvalues ---    0.39611   0.40042   0.42675   0.42930   0.44939
     Eigenvalues ---    0.45095   0.45150   0.45184   0.45563   0.45771
     Eigenvalues ---    0.50228   0.50970   0.51460   0.51811   0.53750
     Eigenvalues ---    0.53984   0.56262   0.688401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-6.12541608D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58038   -0.60192   -0.16301    0.23890   -0.05436
 Iteration  1 RMS(Cart)=  0.00030866 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00000   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00000   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00000   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00000   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X35       -5.43850   0.00000   0.00000   0.00000   0.00000  -5.43850
   Y35       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z35        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93625   0.00000   0.00000   0.00000   0.00000   2.93626
    R2        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
    R3        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R4        2.07352   0.00000   0.00000   0.00000   0.00000   2.07352
    R5        2.83963   0.00000   0.00001   0.00000   0.00000   2.83963
    R6        2.07008   0.00000   0.00000   0.00000   0.00000   2.07007
    R7        2.07553   0.00000   0.00000   0.00000   0.00000   2.07553
    R8        2.61945   0.00000   0.00000   0.00000   0.00000   2.61945
    R9        2.65233   0.00000   0.00000   0.00001   0.00000   2.65233
   R10        2.66226   0.00000   0.00001   0.00000   0.00001   2.66226
   R11        2.03750   0.00000   0.00000   0.00000   0.00000   2.03750
   R12        2.57857   0.00000   0.00000   0.00000   0.00000   2.57857
   R13        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R14        2.54570   0.00000   0.00000   0.00000   0.00000   2.54570
   R15        2.03706   0.00000   0.00000   0.00000   0.00000   2.03706
   R16        3.73508   0.00000   0.00001   0.00000   0.00001   3.73509
   R17        2.93498   0.00000   0.00000   0.00000  -0.00001   2.93497
   R18        2.07416   0.00000   0.00000   0.00000   0.00000   2.07416
   R19        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
   R20        2.06908   0.00000   0.00000   0.00000   0.00000   2.06908
   R21        2.84213   0.00000   0.00000   0.00000   0.00000   2.84213
   R22        2.07024   0.00000   0.00000   0.00000   0.00000   2.07024
   R23        2.07664   0.00000   0.00000   0.00000   0.00000   2.07664
   R24        2.61938   0.00000   0.00000   0.00000   0.00000   2.61938
   R25        2.65487   0.00000  -0.00001   0.00000  -0.00001   2.65486
   R26        2.65899   0.00000   0.00000   0.00000   0.00000   2.65899
   R27        2.03526   0.00000   0.00000   0.00000   0.00000   2.03526
   R28        2.57640   0.00000   0.00000   0.00000   0.00000   2.57640
   R29        1.91791   0.00000   0.00000   0.00000   0.00000   1.91791
   R30        2.54923   0.00000   0.00000   0.00000   0.00000   2.54923
   R31        2.03702   0.00000   0.00000   0.00000   0.00000   2.03702
   R32        3.72464   0.00000  -0.00001  -0.00001  -0.00001   3.72463
   R33        1.84551   0.00000   0.00000   0.00000   0.00000   1.84551
   R34        1.84396   0.00000   0.00000   0.00000   0.00000   1.84396
   R35        3.79164   0.00000   0.00002  -0.00001   0.00000   3.79164
   R36        3.74047   0.00000   0.00000   0.00001   0.00001   3.74048
   R37        2.07231   0.00000   0.00000   0.00000   0.00000   2.07230
   R38        2.07499   0.00000   0.00000   0.00000   0.00000   2.07499
   R39        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R40        2.91397   0.00000   0.00000   0.00000   0.00000   2.91398
   R41        2.08144   0.00000   0.00000   0.00000   0.00000   2.08144
   R42        2.07548   0.00000   0.00000   0.00000   0.00000   2.07548
   R43        2.94584   0.00000   0.00000   0.00001   0.00001   2.94584
   R44        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R45        2.07604   0.00000   0.00000   0.00000  -0.00001   2.07603
   R46        2.86252   0.00000   0.00000   0.00000  -0.00001   2.86251
   R47        2.45313   0.00000  -0.00001   0.00000  -0.00001   2.45312
   R48        2.53671   0.00000   0.00001   0.00000   0.00001   2.53672
   R49        1.92119   0.00000   0.00000   0.00000   0.00000   1.92119
   R50        1.91673   0.00000   0.00000   0.00000   0.00000   1.91673
    A1        1.93980   0.00000   0.00000   0.00000   0.00000   1.93980
    A2        1.91522   0.00000   0.00000   0.00000   0.00000   1.91522
    A3        1.95193   0.00000   0.00000   0.00000   0.00000   1.95192
    A4        1.88483   0.00000   0.00000   0.00000   0.00000   1.88483
    A5        1.89144   0.00000   0.00000   0.00000   0.00000   1.89144
    A6        1.87834   0.00000   0.00001   0.00000   0.00000   1.87834
    A7        1.96512   0.00000   0.00000   0.00000   0.00000   1.96512
    A8        1.90871   0.00000   0.00000   0.00000   0.00000   1.90871
    A9        1.91486   0.00000  -0.00001   0.00001   0.00000   1.91486
   A10        1.89496   0.00000   0.00001   0.00000   0.00001   1.89497
   A11        1.91890   0.00000  -0.00001   0.00000  -0.00001   1.91889
   A12        1.85807   0.00000   0.00000   0.00000   0.00000   1.85807
   A13        2.29767   0.00000   0.00002   0.00000   0.00002   2.29770
   A14        2.15543   0.00000  -0.00002  -0.00001  -0.00003   2.15540
   A15        1.82854   0.00000   0.00000   0.00001   0.00000   1.82854
   A16        1.90648   0.00000   0.00000   0.00000   0.00000   1.90647
   A17        2.23616   0.00000   0.00001   0.00000   0.00001   2.23616
   A18        2.14048   0.00000   0.00000   0.00000   0.00000   2.14048
   A19        1.91548   0.00000   0.00001  -0.00001   0.00000   1.91548
   A20        2.18171   0.00000  -0.00001   0.00000   0.00000   2.18171
   A21        2.18586   0.00000   0.00000   0.00000   0.00000   2.18587
   A22        1.90312   0.00000   0.00000   0.00001   0.00000   1.90312
   A23        2.17515   0.00000   0.00000   0.00000   0.00000   2.17515
   A24        2.20492   0.00000   0.00000   0.00000   0.00000   2.20492
   A25        1.87115   0.00000   0.00000   0.00000   0.00000   1.87115
   A26        2.16155   0.00000  -0.00003  -0.00001  -0.00004   2.16151
   A27        2.25017   0.00000   0.00003   0.00001   0.00003   2.25020
   A28        1.95631   0.00000   0.00000   0.00000   0.00000   1.95631
   A29        1.94290   0.00000   0.00001  -0.00001   0.00000   1.94291
   A30        1.91396   0.00000   0.00000   0.00000   0.00000   1.91396
   A31        1.88854   0.00000   0.00000   0.00000   0.00000   1.88853
   A32        1.87431   0.00000  -0.00001   0.00000  -0.00001   1.87431
   A33        1.88517   0.00000   0.00000   0.00000   0.00000   1.88517
   A34        1.98275   0.00000   0.00001   0.00000   0.00001   1.98276
   A35        1.91000   0.00000   0.00000   0.00000   0.00000   1.91000
   A36        1.91012   0.00000   0.00000   0.00000   0.00000   1.91012
   A37        1.88759   0.00000  -0.00001   0.00000  -0.00001   1.88758
   A38        1.91336   0.00000   0.00000   0.00000   0.00000   1.91335
   A39        1.85563   0.00000   0.00000   0.00000   0.00000   1.85563
   A40        2.30205   0.00000  -0.00001   0.00000  -0.00001   2.30204
   A41        2.15211   0.00000   0.00001  -0.00001   0.00000   2.15212
   A42        1.82891   0.00000   0.00000   0.00000   0.00000   1.82892
   A43        1.90682   0.00000   0.00000   0.00000   0.00000   1.90681
   A44        2.24076   0.00000   0.00000   0.00000   0.00000   2.24077
   A45        2.13554   0.00000   0.00000   0.00000   0.00000   2.13555
   A46        1.91447   0.00000   0.00000   0.00000   0.00000   1.91447
   A47        2.18324   0.00000   0.00001   0.00000   0.00001   2.18325
   A48        2.18545   0.00000   0.00000   0.00000   0.00000   2.18545
   A49        1.90330   0.00000   0.00000   0.00000   0.00000   1.90330
   A50        2.17879   0.00000  -0.00001   0.00000  -0.00001   2.17879
   A51        2.20110   0.00000   0.00000   0.00000   0.00000   2.20110
   A52        1.87126   0.00000   0.00000   0.00000   0.00000   1.87126
   A53        2.23825   0.00000  -0.00003  -0.00001  -0.00004   2.23821
   A54        2.17202   0.00000   0.00003   0.00001   0.00004   2.17206
   A55        1.98197   0.00000   0.00002   0.00000   0.00001   1.98198
   A56        2.08161   0.00000   0.00003   0.00001   0.00004   2.08165
   A57        2.20764   0.00000  -0.00006   0.00000  -0.00006   2.20759
   A58        1.67744   0.00000   0.00001   0.00000   0.00002   1.67746
   A59        1.56005   0.00000   0.00001   0.00000   0.00000   1.56005
   A60        2.91559   0.00000  -0.00005   0.00000  -0.00005   2.91554
   A61        2.86667   0.00000   0.00001   0.00003   0.00004   2.86671
   A62        1.63925   0.00000   0.00000  -0.00001  -0.00001   1.63924
   A63        1.44994   0.00000  -0.00001   0.00001   0.00000   1.44994
   A64        1.88164   0.00000   0.00001   0.00000   0.00001   1.88164
   A65        1.87357   0.00000   0.00000   0.00000   0.00000   1.87358
   A66        1.94082   0.00000   0.00000  -0.00001   0.00000   1.94082
   A67        1.88615   0.00000  -0.00001   0.00000   0.00000   1.88614
   A68        1.94776   0.00000   0.00000   0.00000   0.00000   1.94777
   A69        1.93111   0.00000  -0.00001   0.00000   0.00000   1.93110
   A70        1.91432   0.00000   0.00000   0.00000  -0.00001   1.91431
   A71        1.91415   0.00000   0.00000   0.00000   0.00000   1.91415
   A72        1.94954   0.00000   0.00000   0.00000   0.00000   1.94954
   A73        1.86193   0.00000   0.00001   0.00000   0.00001   1.86194
   A74        1.91178   0.00000   0.00000   0.00000  -0.00001   1.91177
   A75        1.91005   0.00000   0.00001   0.00000   0.00001   1.91006
   A76        1.90970   0.00000   0.00001   0.00000   0.00001   1.90971
   A77        1.90776   0.00000  -0.00001   0.00000  -0.00001   1.90775
   A78        1.96002   0.00000  -0.00002  -0.00001  -0.00003   1.95999
   A79        1.87121   0.00000   0.00000   0.00000   0.00001   1.87122
   A80        1.92617   0.00000  -0.00001   0.00001   0.00000   1.92616
   A81        1.88667   0.00000   0.00002   0.00000   0.00002   1.88670
   A82        2.13182   0.00000   0.00003  -0.00001   0.00002   2.13183
   A83        2.08276   0.00000  -0.00002   0.00000  -0.00002   2.08274
   A84        2.06828   0.00000  -0.00001   0.00001   0.00000   2.06828
   A85        2.10173   0.00000   0.00000   0.00000   0.00000   2.10172
   A86        2.12292   0.00000   0.00000   0.00000   0.00001   2.12293
   A87        2.05843   0.00000   0.00000   0.00000   0.00000   2.05843
   A88        2.74312   0.00000  -0.00005  -0.00004  -0.00009   2.74303
   A89        2.38595   0.00000   0.00007   0.00006   0.00013   2.38608
    D1       -1.04717   0.00000  -0.00001   0.00000  -0.00001  -1.04718
    D2        1.06101   0.00000   0.00001   0.00000   0.00000   1.06102
    D3        3.09290   0.00000   0.00001   0.00000   0.00000   3.09290
    D4       -3.13073   0.00000  -0.00001   0.00000  -0.00001  -3.13074
    D5       -1.02255   0.00000   0.00001   0.00000   0.00001  -1.02254
    D6        1.00934   0.00000   0.00001   0.00000   0.00001   1.00935
    D7        1.06933   0.00000  -0.00001   0.00000  -0.00001   1.06932
    D8       -3.10568   0.00000   0.00001   0.00000   0.00000  -3.10567
    D9       -1.07379   0.00000   0.00001   0.00000   0.00000  -1.07378
   D10        1.68869   0.00000  -0.00015  -0.00004  -0.00019   1.68849
   D11       -1.38364   0.00000  -0.00013  -0.00005  -0.00018  -1.38382
   D12       -0.42736   0.00000  -0.00016  -0.00004  -0.00020  -0.42756
   D13        2.78350   0.00000  -0.00014  -0.00005  -0.00019   2.78331
   D14       -2.45365   0.00000  -0.00017  -0.00003  -0.00021  -2.45386
   D15        0.75720   0.00000  -0.00015  -0.00004  -0.00019   0.75701
   D16       -3.07528   0.00000   0.00000   0.00001   0.00000  -3.07528
   D17        0.05366   0.00000   0.00006  -0.00001   0.00005   0.05371
   D18        0.00659   0.00000  -0.00002   0.00001  -0.00001   0.00658
   D19        3.13553   0.00000   0.00004   0.00000   0.00004   3.13557
   D20        3.08420   0.00000   0.00000   0.00000   0.00000   3.08421
   D21       -0.07420   0.00000  -0.00001   0.00000  -0.00001  -0.07420
   D22       -0.00388   0.00000   0.00002  -0.00001   0.00001  -0.00387
   D23        3.12090   0.00000   0.00001  -0.00001   0.00000   3.12091
   D24       -0.00704   0.00000   0.00002  -0.00001   0.00001  -0.00704
   D25        3.10962   0.00000  -0.00006  -0.00005  -0.00010   3.10951
   D26       -3.13681   0.00000  -0.00004   0.00000  -0.00004  -3.13685
   D27       -0.02015   0.00000  -0.00012  -0.00003  -0.00015  -0.02030
   D28       -0.00040   0.00000  -0.00001   0.00000  -0.00001  -0.00041
   D29        3.13860   0.00000  -0.00001   0.00000  -0.00001   3.13859
   D30       -3.12513   0.00000   0.00000   0.00000   0.00000  -3.12514
   D31        0.01386   0.00000   0.00000   0.00000   0.00000   0.01386
   D32        0.00449   0.00000  -0.00001   0.00001   0.00000   0.00450
   D33       -3.11048   0.00000   0.00008   0.00004   0.00012  -3.11036
   D34       -3.13445   0.00000   0.00000   0.00000   0.00000  -3.13445
   D35        0.03376   0.00000   0.00008   0.00004   0.00012   0.03388
   D36       -2.21690   0.00000   0.00009   0.00006   0.00015  -2.21675
   D37        1.18290   0.00000   0.00008   0.00002   0.00009   1.18300
   D38        0.23676   0.00000  -0.00003  -0.00003  -0.00006   0.23670
   D39        0.89408   0.00000   0.00000   0.00002   0.00001   0.89409
   D40       -1.98931   0.00000  -0.00002  -0.00002  -0.00004  -1.98935
   D41       -2.93545   0.00000  -0.00013  -0.00006  -0.00019  -2.93565
   D42       -1.08297   0.00000  -0.00001  -0.00001  -0.00002  -1.08299
   D43        3.08878   0.00000   0.00000  -0.00001  -0.00002   3.08877
   D44        1.06179   0.00000   0.00000  -0.00001  -0.00002   1.06177
   D45        1.03505   0.00000  -0.00001  -0.00001  -0.00001   1.03504
   D46       -1.07638   0.00000   0.00000  -0.00002  -0.00002  -1.07639
   D47       -3.10337   0.00000   0.00000  -0.00002  -0.00001  -3.10339
   D48        3.12017   0.00000   0.00000  -0.00001  -0.00001   3.12015
   D49        1.00874   0.00000   0.00000  -0.00002  -0.00001   1.00873
   D50       -1.01826   0.00000   0.00000  -0.00002  -0.00001  -1.01827
   D51       -1.93254   0.00000  -0.00015  -0.00009  -0.00024  -1.93278
   D52        1.19061   0.00000  -0.00013  -0.00008  -0.00021   1.19040
   D53        0.19141   0.00000  -0.00015  -0.00008  -0.00024   0.19118
   D54       -2.96862   0.00000  -0.00013  -0.00008  -0.00021  -2.96883
   D55        2.20767   0.00000  -0.00016  -0.00008  -0.00024   2.20742
   D56       -0.95237   0.00000  -0.00014  -0.00007  -0.00021  -0.95258
   D57        3.12783   0.00000   0.00002   0.00000   0.00003   3.12786
   D58       -0.02543   0.00000   0.00004   0.00002   0.00005  -0.02537
   D59        0.00218   0.00000   0.00000   0.00000   0.00000   0.00218
   D60        3.13211   0.00000   0.00002   0.00001   0.00003   3.13214
   D61       -3.13270   0.00000  -0.00002   0.00000  -0.00003  -3.13272
   D62        0.00250   0.00000  -0.00001  -0.00001  -0.00002   0.00247
   D63       -0.00530   0.00000  -0.00001   0.00000   0.00000  -0.00530
   D64        3.12989   0.00000   0.00001  -0.00001   0.00000   3.12989
   D65        0.00168   0.00000   0.00000   0.00000   0.00000   0.00168
   D66       -3.07957   0.00000  -0.00001  -0.00002  -0.00003  -3.07960
   D67       -3.12909   0.00000  -0.00001  -0.00001  -0.00003  -3.12912
   D68        0.07285   0.00000  -0.00002  -0.00004  -0.00006   0.07279
   D69        0.00658   0.00000   0.00000   0.00000   0.00000   0.00658
   D70       -3.13758   0.00000   0.00000   0.00000   0.00000  -3.13758
   D71       -3.12861   0.00000  -0.00001   0.00001   0.00000  -3.12861
   D72        0.01042   0.00000  -0.00001   0.00001   0.00000   0.01042
   D73       -0.00502   0.00000   0.00000   0.00000   0.00000  -0.00503
   D74        3.07910   0.00000   0.00000   0.00002   0.00002   3.07912
   D75        3.13917   0.00000   0.00000   0.00000   0.00000   3.13917
   D76       -0.05989   0.00000   0.00000   0.00002   0.00002  -0.05987
   D77        0.55293   0.00000  -0.00001   0.00000  -0.00001   0.55292
   D78        2.47031   0.00000   0.00009   0.00005   0.00014   2.47045
   D79       -2.44556   0.00000   0.00004   0.00001   0.00006  -2.44550
   D80       -2.51875   0.00000  -0.00001  -0.00003  -0.00004  -2.51879
   D81       -0.60137   0.00000   0.00009   0.00002   0.00010  -0.60126
   D82        0.76595   0.00000   0.00004  -0.00002   0.00002   0.76597
   D83       -3.09257   0.00000  -0.00002   0.00005   0.00004  -3.09254
   D84        1.25798   0.00000  -0.00011   0.00001  -0.00011   1.25787
   D85       -0.13513   0.00000  -0.00007   0.00005  -0.00002  -0.13515
   D86        0.22583   0.00000   0.00004   0.00000   0.00004   0.22588
   D87       -1.70680   0.00000  -0.00005  -0.00005  -0.00010  -1.70690
   D88       -3.09990   0.00000  -0.00001  -0.00001  -0.00002  -3.09992
   D89       -0.37980   0.00000  -0.00009   0.00005  -0.00004  -0.37984
   D90        2.78824   0.00000  -0.00018   0.00007  -0.00010   2.78814
   D91        1.44120   0.00000  -0.00011  -0.00002  -0.00013   1.44107
   D92       -1.67394   0.00000  -0.00020   0.00000  -0.00019  -1.67413
   D93       -1.97391   0.00000  -0.00011   0.00002  -0.00009  -1.97400
   D94        1.19413   0.00000  -0.00019   0.00004  -0.00015   1.19398
   D95        3.10860   0.00000  -0.00005   0.00000  -0.00005   3.10856
   D96        1.06921   0.00000  -0.00005   0.00000  -0.00005   1.06916
   D97       -1.05153   0.00000  -0.00006  -0.00001  -0.00006  -1.05160
   D98       -1.07278   0.00000  -0.00004  -0.00001  -0.00004  -1.07282
   D99       -3.11217   0.00000  -0.00004  -0.00001  -0.00005  -3.11221
   D100       1.05027   0.00000  -0.00005  -0.00001  -0.00006   1.05022
   D101       1.02812   0.00000  -0.00005   0.00000  -0.00005   1.02807
   D102      -1.01127   0.00000  -0.00005   0.00000  -0.00005  -1.01133
   D103      -3.13202   0.00000  -0.00006   0.00000  -0.00007  -3.13208
   D104       1.02237   0.00000  -0.00008   0.00003  -0.00004   1.02233
   D105      -1.02186   0.00000  -0.00008   0.00003  -0.00005  -1.02192
   D106      -3.11563   0.00000  -0.00010   0.00004  -0.00006  -3.11569
   D107      -3.13630   0.00000  -0.00009   0.00003  -0.00006  -3.13635
   D108       1.10266   0.00000  -0.00009   0.00002  -0.00007   1.10259
   D109      -0.99111   0.00000  -0.00011   0.00003  -0.00008  -0.99118
   D110      -1.10074   0.00000  -0.00008   0.00003  -0.00005  -1.10079
   D111       3.13821   0.00000  -0.00008   0.00002  -0.00006   3.13815
   D112       1.04444   0.00000  -0.00010   0.00003  -0.00007   1.04438
   D113       1.10092   0.00000   0.00016   0.00007   0.00023   1.10115
   D114      -2.01272   0.00000   0.00020   0.00009   0.00029  -2.01243
   D115      -3.04638   0.00000   0.00015   0.00007   0.00022  -3.04616
   D116       0.12317   0.00000   0.00019   0.00009   0.00028   0.12345
   D117      -1.00505   0.00000   0.00016   0.00008   0.00024  -1.00481
   D118       2.16450   0.00000   0.00020   0.00010   0.00030   2.16479
   D119       3.11881   0.00000  -0.00004   0.00000  -0.00005   3.11876
   D120      -0.00711   0.00000  -0.00005  -0.00003  -0.00008  -0.00719
   D121       0.00415   0.00000  -0.00001   0.00001   0.00000   0.00416
   D122      -3.12177   0.00000  -0.00002  -0.00001  -0.00003  -3.12179
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001137     0.001800     YES
 RMS     Displacement     0.000309     0.001200     YES
 Predicted change in Energy=-2.094345D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0621         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 3.3077         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 1.8276         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                 4.112          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 2.287          -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.5631         -DE/DX =    0.0                 !
 ! X35   R(35,-1)               -2.8779         -DE/DX =    0.0                 !
 ! Y35   R(35,-2)               -3.5519         -DE/DX =    0.0                 !
 ! Z35   R(35,-3)                2.4979         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5538         -DE/DX =    0.0                 !
 ! R2    R(1,15)                 1.0962         -DE/DX =    0.0                 !
 ! R3    R(1,16)                 1.095          -DE/DX =    0.0                 !
 ! R4    R(1,17)                 1.0973         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5027         -DE/DX =    0.0                 !
 ! R6    R(2,18)                 1.0954         -DE/DX =    0.0                 !
 ! R7    R(2,19)                 1.0983         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4036         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4088         -DE/DX =    0.0                 !
 ! R11   R(4,20)                 1.0782         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3645         -DE/DX =    0.0                 !
 ! R13   R(5,21)                 1.0151         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3471         -DE/DX =    0.0                 !
 ! R15   R(6,22)                 1.078          -DE/DX =    0.0                 !
 ! R16   R(7,34)                 1.9765         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5531         -DE/DX =    0.0                 !
 ! R18   R(8,23)                 1.0976         -DE/DX =    0.0                 !
 ! R19   R(8,24)                 1.0962         -DE/DX =    0.0                 !
 ! R20   R(8,25)                 1.0949         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.504          -DE/DX =    0.0                 !
 ! R22   R(9,26)                 1.0955         -DE/DX =    0.0                 !
 ! R23   R(9,27)                 1.0989         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3861         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4049         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4071         -DE/DX =    0.0                 !
 ! R27   R(11,28)                1.077          -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3634         -DE/DX =    0.0                 !
 ! R29   R(12,29)                1.0149         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.349          -DE/DX =    0.0                 !
 ! R31   R(13,30)                1.0779         -DE/DX =    0.0                 !
 ! R32   R(14,34)                1.971          -DE/DX =    0.0                 !
 ! R33   R(31,32)                0.9766         -DE/DX =    0.0                 !
 ! R34   R(31,33)                0.9758         -DE/DX =    0.0                 !
 ! R35   R(31,34)                2.0064         -DE/DX =    0.0                 !
 ! R36   R(34,46)                1.9794         -DE/DX =    0.0                 !
 ! R37   R(35,36)                1.0966         -DE/DX =    0.0                 !
 ! R38   R(35,37)                1.098          -DE/DX =    0.0                 !
 ! R39   R(35,38)                1.0957         -DE/DX =    0.0                 !
 ! R40   R(35,39)                1.542          -DE/DX =    0.0                 !
 ! R41   R(39,40)                1.1014         -DE/DX =    0.0                 !
 ! R42   R(39,41)                1.0983         -DE/DX =    0.0                 !
 ! R43   R(39,42)                1.5589         -DE/DX =    0.0                 !
 ! R44   R(42,43)                1.0956         -DE/DX =    0.0                 !
 ! R45   R(42,44)                1.0986         -DE/DX =    0.0                 !
 ! R46   R(42,45)                1.5148         -DE/DX =    0.0                 !
 ! R47   R(45,46)                1.2981         -DE/DX =    0.0                 !
 ! R48   R(45,47)                1.3424         -DE/DX =    0.0                 !
 ! R49   R(47,48)                1.0167         -DE/DX =    0.0                 !
 ! R50   R(47,49)                1.0143         -DE/DX =    0.0                 !
 ! A1    A(2,1,15)             111.1426         -DE/DX =    0.0                 !
 ! A2    A(2,1,16)             109.7339         -DE/DX =    0.0                 !
 ! A3    A(2,1,17)             111.8372         -DE/DX =    0.0                 !
 ! A4    A(15,1,16)            107.993          -DE/DX =    0.0                 !
 ! A5    A(15,1,17)            108.3717         -DE/DX =    0.0                 !
 ! A6    A(16,1,17)            107.6208         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.5932         -DE/DX =    0.0                 !
 ! A8    A(1,2,18)             109.3611         -DE/DX =    0.0                 !
 ! A9    A(1,2,19)             109.7137         -DE/DX =    0.0                 !
 ! A10   A(3,2,18)             108.5731         -DE/DX =    0.0                 !
 ! A11   A(3,2,19)             109.9451         -DE/DX =    0.0                 !
 ! A12   A(18,2,19)            106.4593         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              131.6469         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.4971         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.7674         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.233          -DE/DX =    0.0                 !
 ! A17   A(3,4,20)             128.1223         -DE/DX =    0.0                 !
 ! A18   A(7,4,20)             122.6407         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.7487         -DE/DX =    0.0                 !
 ! A20   A(3,5,21)             125.003          -DE/DX =    0.0                 !
 ! A21   A(6,5,21)             125.2406         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.0405         -DE/DX =    0.0                 !
 ! A23   A(5,6,22)             124.6267         -DE/DX =    0.0                 !
 ! A24   A(7,6,22)             126.3326         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              107.2087         -DE/DX =    0.0                 !
 ! A26   A(4,7,34)             123.8478         -DE/DX =    0.0                 !
 ! A27   A(6,7,34)             128.9253         -DE/DX =    0.0                 !
 ! A28   A(9,8,23)             112.0883         -DE/DX =    0.0                 !
 ! A29   A(9,8,24)             111.3201         -DE/DX =    0.0                 !
 ! A30   A(9,8,25)             109.6618         -DE/DX =    0.0                 !
 ! A31   A(23,8,24)            108.2051         -DE/DX =    0.0                 !
 ! A32   A(23,8,25)            107.3903         -DE/DX =    0.0                 !
 ! A33   A(24,8,25)            108.0124         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             113.603          -DE/DX =    0.0                 !
 ! A35   A(8,9,26)             109.4348         -DE/DX =    0.0                 !
 ! A36   A(8,9,27)             109.4418         -DE/DX =    0.0                 !
 ! A37   A(10,9,26)            108.1509         -DE/DX =    0.0                 !
 ! A38   A(10,9,27)            109.6273         -DE/DX =    0.0                 !
 ! A39   A(26,9,27)            106.3199         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.8978         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.307          -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.7889         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.2526         -DE/DX =    0.0                 !
 ! A44   A(10,11,28)           128.3863         -DE/DX =    0.0                 !
 ! A45   A(14,11,28)           122.3577         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.6911         -DE/DX =    0.0                 !
 ! A47   A(10,12,29)           125.0907         -DE/DX =    0.0                 !
 ! A48   A(13,12,29)           125.2171         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.0508         -DE/DX =    0.0                 !
 ! A50   A(12,13,30)           124.8356         -DE/DX =    0.0                 !
 ! A51   A(14,13,30)           126.1135         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           107.2153         -DE/DX =    0.0                 !
 ! A53   A(11,14,34)           128.2424         -DE/DX =    0.0                 !
 ! A54   A(13,14,34)           124.4473         -DE/DX =    0.0                 !
 ! A55   A(32,31,33)           113.5585         -DE/DX =    0.0                 !
 ! A56   A(32,31,34)           119.2675         -DE/DX =    0.0                 !
 ! A57   A(33,31,34)           126.4887         -DE/DX =    0.0                 !
 ! A58   A(7,34,14)             96.1103         -DE/DX =    0.0                 !
 ! A59   A(7,34,31)             89.384          -DE/DX =    0.0                 !
 ! A60   A(7,34,46)            167.0509         -DE/DX =    0.0                 !
 ! A61   A(14,34,31)           164.2479         -DE/DX =    0.0                 !
 ! A62   A(14,34,46)            93.9221         -DE/DX =    0.0                 !
 ! A63   A(31,34,46)            83.0754         -DE/DX =    0.0                 !
 ! A64   A(36,35,37)           107.8099         -DE/DX =    0.0                 !
 ! A65   A(36,35,38)           107.3479         -DE/DX =    0.0                 !
 ! A66   A(36,35,39)           111.2008         -DE/DX =    0.0                 !
 ! A67   A(37,35,38)           108.0683         -DE/DX =    0.0                 !
 ! A68   A(37,35,39)           111.5987         -DE/DX =    0.0                 !
 ! A69   A(38,35,39)           110.6442         -DE/DX =    0.0                 !
 ! A70   A(35,39,40)           109.6825         -DE/DX =    0.0                 !
 ! A71   A(35,39,41)           109.6729         -DE/DX =    0.0                 !
 ! A72   A(35,39,42)           111.7006         -DE/DX =    0.0                 !
 ! A73   A(40,39,41)           106.6807         -DE/DX =    0.0                 !
 ! A74   A(40,39,42)           109.5368         -DE/DX =    0.0                 !
 ! A75   A(41,39,42)           109.4376         -DE/DX =    0.0                 !
 ! A76   A(39,42,43)           109.4177         -DE/DX =    0.0                 !
 ! A77   A(39,42,44)           109.3064         -DE/DX =    0.0                 !
 ! A78   A(39,42,45)           112.3008         -DE/DX =    0.0                 !
 ! A79   A(43,42,44)           107.2125         -DE/DX =    0.0                 !
 ! A80   A(43,42,45)           110.3613         -DE/DX =    0.0                 !
 ! A81   A(44,42,45)           108.0984         -DE/DX =    0.0                 !
 ! A82   A(42,45,46)           122.1441         -DE/DX =    0.0                 !
 ! A83   A(42,45,47)           119.3331         -DE/DX =    0.0                 !
 ! A84   A(46,45,47)           118.504          -DE/DX =    0.0                 !
 ! A85   A(45,47,48)           120.4201         -DE/DX =    0.0                 !
 ! A86   A(45,47,49)           121.6345         -DE/DX =    0.0                 !
 ! A87   A(48,47,49)           117.9396         -DE/DX =    0.0                 !
 ! A88   L(34,46,45,9,-1)      157.1693         -DE/DX =    0.0                 !
 ! A89   L(34,46,45,9,-2)      136.7048         -DE/DX =    0.0                 !
 ! D1    D(15,1,2,3)           -59.9985         -DE/DX =    0.0                 !
 ! D2    D(15,1,2,18)           60.7914         -DE/DX =    0.0                 !
 ! D3    D(15,1,2,19)          177.2101         -DE/DX =    0.0                 !
 ! D4    D(16,1,2,3)          -179.3776         -DE/DX =    0.0                 !
 ! D5    D(16,1,2,18)          -58.5876         -DE/DX =    0.0                 !
 ! D6    D(16,1,2,19)           57.831          -DE/DX =    0.0                 !
 ! D7    D(17,1,2,3)            61.2679         -DE/DX =    0.0                 !
 ! D8    D(17,1,2,18)         -177.9421         -DE/DX =    0.0                 !
 ! D9    D(17,1,2,19)          -61.5235         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)             96.7546         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)            -79.277          -DE/DX =    0.0                 !
 ! D12   D(18,2,3,4)           -24.4858         -DE/DX =    0.0                 !
 ! D13   D(18,2,3,5)           159.4826         -DE/DX =    0.0                 !
 ! D14   D(19,2,3,4)          -140.5839         -DE/DX =    0.0                 !
 ! D15   D(19,2,3,5)            43.3846         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)           -176.2005         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,20)             3.0742         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)              0.3778         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,20)           179.6525         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)            176.7118         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,21)            -4.2513         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)             -0.2224         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,21)           178.8145         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)             -0.4035         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,34)           178.168          -DE/DX =    0.0                 !
 ! D26   D(20,4,7,6)          -179.7259         -DE/DX =    0.0                 !
 ! D27   D(20,4,7,34)           -1.1544         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.023          -DE/DX =    0.0                 !
 ! D29   D(3,5,6,22)           179.8284         -DE/DX =    0.0                 !
 ! D30   D(21,5,6,7)          -179.057          -DE/DX =    0.0                 !
 ! D31   D(21,5,6,22)            0.7943         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.2574         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,34)          -178.2176         -DE/DX =    0.0                 !
 ! D34   D(22,6,7,4)          -179.5907         -DE/DX =    0.0                 !
 ! D35   D(22,6,7,34)            1.9343         -DE/DX =    0.0                 !
 ! D36   D(4,7,34,14)         -127.019          -DE/DX =    0.0                 !
 ! D37   D(4,7,34,31)           67.7752         -DE/DX =    0.0                 !
 ! D38   D(4,7,34,46)           13.5651         -DE/DX =    0.0                 !
 ! D39   D(6,7,34,14)           51.2269         -DE/DX =    0.0                 !
 ! D40   D(6,7,34,31)         -113.9788         -DE/DX =    0.0                 !
 ! D41   D(6,7,34,46)         -168.189          -DE/DX =    0.0                 !
 ! D42   D(23,8,9,10)          -62.0498         -DE/DX =    0.0                 !
 ! D43   D(23,8,9,26)          176.9743         -DE/DX =    0.0                 !
 ! D44   D(23,8,9,27)           60.836          -DE/DX =    0.0                 !
 ! D45   D(24,8,9,10)           59.3041         -DE/DX =    0.0                 !
 ! D46   D(24,8,9,26)          -61.6718         -DE/DX =    0.0                 !
 ! D47   D(24,8,9,27)         -177.8102         -DE/DX =    0.0                 !
 ! D48   D(25,8,9,10)          178.7723         -DE/DX =    0.0                 !
 ! D49   D(25,8,9,26)           57.7965         -DE/DX =    0.0                 !
 ! D50   D(25,8,9,27)          -58.3419         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)         -110.7263         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)           68.217          -DE/DX =    0.0                 !
 ! D53   D(26,9,10,11)          10.9671         -DE/DX =    0.0                 !
 ! D54   D(26,9,10,12)        -170.0896         -DE/DX =    0.0                 !
 ! D55   D(27,9,10,11)         126.4899         -DE/DX =    0.0                 !
 ! D56   D(27,9,10,12)         -54.5668         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)         179.2115         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,28)          -1.4568         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.1249         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,28)        179.4565         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)        -179.4903         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,29)           0.1432         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.3037         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,29)        179.3297         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)          0.0961         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,34)       -176.4462         -DE/DX =    0.0                 !
 ! D67   D(28,11,14,13)       -179.2837         -DE/DX =    0.0                 !
 ! D68   D(28,11,14,34)          4.174          -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)          0.3767         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,30)       -179.77           -DE/DX =    0.0                 !
 ! D71   D(29,12,13,14)       -179.2561         -DE/DX =    0.0                 !
 ! D72   D(29,12,13,30)          0.5971         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)         -0.2879         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,34)        176.4192         -DE/DX =    0.0                 !
 ! D75   D(30,13,14,11)        179.8612         -DE/DX =    0.0                 !
 ! D76   D(30,13,14,34)         -3.4317         -DE/DX =    0.0                 !
 ! D77   D(11,14,34,7)          31.6804         -DE/DX =    0.0                 !
 ! D78   D(11,14,34,31)        141.5383         -DE/DX =    0.0                 !
 ! D79   D(11,14,34,46)       -140.1203         -DE/DX =    0.0                 !
 ! D80   D(13,14,34,7)        -144.3137         -DE/DX =    0.0                 !
 ! D81   D(13,14,34,31)        -34.4558         -DE/DX =    0.0                 !
 ! D82   D(13,14,34,46)         43.8856         -DE/DX =    0.0                 !
 ! D83   D(32,31,34,7)        -177.1915         -DE/DX =    0.0                 !
 ! D84   D(32,31,34,14)         72.0769         -DE/DX =    0.0                 !
 ! D85   D(32,31,34,46)         -7.7422         -DE/DX =    0.0                 !
 ! D86   D(33,31,34,7)          12.9393         -DE/DX =    0.0                 !
 ! D87   D(33,31,34,14)        -97.7923         -DE/DX =    0.0                 !
 ! D88   D(33,31,34,46)       -177.6114         -DE/DX =    0.0                 !
 ! D89   D(7,34,45,42)         -21.7608         -DE/DX =    0.0                 !
 ! D90   D(7,34,45,47)         159.7545         -DE/DX =    0.0                 !
 ! D91   D(14,34,45,42)         82.5749         -DE/DX =    0.0                 !
 ! D92   D(14,34,45,47)        -95.9097         -DE/DX =    0.0                 !
 ! D93   D(31,34,45,42)       -113.0966         -DE/DX =    0.0                 !
 ! D94   D(31,34,45,47)         68.4187         -DE/DX =    0.0                 !
 ! D95   D(36,35,39,40)        178.1099         -DE/DX =    0.0                 !
 ! D96   D(36,35,39,41)         61.2614         -DE/DX =    0.0                 !
 ! D97   D(36,35,39,42)        -60.2483         -DE/DX =    0.0                 !
 ! D98   D(37,35,39,40)        -61.4655         -DE/DX =    0.0                 !
 ! D99   D(37,35,39,41)       -178.3141         -DE/DX =    0.0                 !
 ! D100  D(37,35,39,42)         60.1763         -DE/DX =    0.0                 !
 ! D101  D(38,35,39,40)         58.9069         -DE/DX =    0.0                 !
 ! D102  D(38,35,39,41)        -57.9416         -DE/DX =    0.0                 !
 ! D103  D(38,35,39,42)       -179.4513         -DE/DX =    0.0                 !
 ! D104  D(35,39,42,43)         58.5776         -DE/DX =    0.0                 !
 ! D105  D(35,39,42,44)        -58.5484         -DE/DX =    0.0                 !
 ! D106  D(35,39,42,45)       -178.5122         -DE/DX =    0.0                 !
 ! D107  D(40,39,42,43)       -179.6965         -DE/DX =    0.0                 !
 ! D108  D(40,39,42,44)         63.1775         -DE/DX =    0.0                 !
 ! D109  D(40,39,42,45)        -56.7863         -DE/DX =    0.0                 !
 ! D110  D(41,39,42,43)        -63.068          -DE/DX =    0.0                 !
 ! D111  D(41,39,42,44)        179.806          -DE/DX =    0.0                 !
 ! D112  D(41,39,42,45)         59.8422         -DE/DX =    0.0                 !
 ! D113  D(39,42,45,46)         63.078          -DE/DX =    0.0                 !
 ! D114  D(39,42,45,47)       -115.3202         -DE/DX =    0.0                 !
 ! D115  D(43,42,45,46)       -174.5447         -DE/DX =    0.0                 !
 ! D116  D(43,42,45,47)          7.0571         -DE/DX =    0.0                 !
 ! D117  D(44,42,45,46)        -57.5853         -DE/DX =    0.0                 !
 ! D118  D(44,42,45,47)        124.0166         -DE/DX =    0.0                 !
 ! D119  D(42,45,47,48)        178.6946         -DE/DX =    0.0                 !
 ! D120  D(42,45,47,49)         -0.4074         -DE/DX =    0.0                 !
 ! D121  D(46,45,47,48)          0.2379         -DE/DX =    0.0                 !
 ! D122  D(46,45,47,49)       -178.864          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.155277    2.790716    0.365294
      3          6           0       -2.909046    2.075687   -0.074768
      4          6           0       -2.585409    0.728432   -0.114613
      5          7           0       -1.740898    2.736534   -0.485459
      6          6           0       -0.763783    1.822392   -0.752869
      7          7           0       -1.247619    0.584670   -0.532205
      8          6           0        4.112024    2.286954    2.563083
      9          6           0        3.205133    1.131033    3.066660
     10          6           0        2.584842    0.325676    1.958224
     11          6           0        1.275752    0.212874    1.516780
     12          7           0        3.325008   -0.506632    1.101985
     13          6           0        2.490764   -1.092827    0.196894
     14          7           0        1.229780   -0.669592    0.421789
     15          1           0       -3.902369    2.481247    2.529744
     16          1           0       -4.995647    3.809549    2.102534
     17          1           0       -3.246602    4.031009    1.953566
     18          1           0       -5.002414    2.101849    0.276968
     19          1           0       -4.364639    3.629844   -0.311716
     20          1           0       -3.210675   -0.113966    0.134238
     21          1           0       -1.644688    3.742264   -0.583349
     22          1           0        0.230374    2.068991   -1.088797
     23          1           0        4.968101    1.917567    1.983942
     24          1           0        3.551135    2.988996    1.935262
     25          1           0        4.510681    2.841892    3.418621
     26          1           0        2.397899    1.542784    3.682296
     27          1           0        3.787006    0.468962    3.722933
     28          1           0        0.393476    0.687679    1.911877
     29          1           0        4.329411   -0.645047    1.147472
     30          1           0        2.802333   -1.780879   -0.572181
     31          8           0       -1.529832   -1.633191   -2.219997
     32          1           0       -1.451923   -2.515180   -2.632035
     33          1           0       -2.116039   -1.024954   -2.708422
     34         29           0       -0.324211   -1.155851   -0.688835
     35          6           0       -2.877933   -3.551924    2.497945
     36          1           0       -2.804567   -4.483200    3.072324
     37          1           0       -2.451391   -2.745748    3.109362
     38          1           0       -3.943227   -3.340838    2.352501
     39          6           0       -2.157960   -3.676084    1.140002
     40          1           0       -2.275838   -2.740565    0.570706
     41          1           0       -2.627993   -4.469484    0.543478
     42          6           0       -0.641528   -3.990332    1.318207
     43          1           0       -0.526585   -4.923876    1.879914
     44          1           0       -0.172870   -3.193761    1.912127
     45          6           0        0.086615   -4.079583   -0.007082
     46          8           0        0.187432   -3.064141   -0.809503
     47          7           0        0.620920   -5.251205   -0.386252
     48          1           0        1.095938   -5.334729   -1.281217
     49          1           0        0.554926   -6.079207    0.195846
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553798   0.000000
     3  C    2.542897   1.502668   0.000000
     4  C    3.550412   2.635870   1.386155   0.000000
     5  N    3.326296   2.560458   1.403552   2.209797   0.000000
     6  C    4.443380   3.700023   2.264097   2.218658   1.364521
     7  N    4.572172   3.758539   2.278754   1.408805   2.208173
     8  C    8.270346   8.569265   7.503220   7.379340   6.614561
     9  C    7.686705   8.014209   6.938597   6.619136   6.297492
    10  C    7.286361   7.351398   6.113788   5.584834   5.522305
    11  C    6.177945   6.121051   4.849292   4.223247   4.413389
    12  N    8.345339   8.207916   6.849566   6.159426   6.221054
    13  C    8.060000   7.699359   6.266677   5.401996   5.747746
    14  N    6.767492   6.401231   4.991293   4.098520   4.609742
    15  H    1.096177   2.201040   2.816851   3.435021   3.718680
    16  H    1.094988   2.182257   3.478624   4.496473   4.294469
    17  H    1.097259   2.210571   2.837493   3.952411   3.145100
    18  H    2.177803   1.095437   2.122874   2.807405   3.409049
    19  H    2.184473   1.098322   2.142498   3.409208   2.777086
    20  H    3.911559   3.063141   2.220190   1.078201   3.266438
    21  H    3.441674   2.847529   2.152843   3.191842   1.015052
    22  H    5.335239   4.676451   3.299130   3.267227   2.166920
    23  H    9.137880   9.306902   8.143263   7.929280   7.195784
    24  H    7.620627   7.867204   6.827027   6.853416   5.824881
    25  H    8.731570   9.188266   8.236697   8.203959   7.371240
    26  H    6.948819   7.450097   6.524047   6.317678   5.993735
    27  H    8.559137   8.929957   7.863919   7.443236   7.308226
    28  H    5.169488   5.244601   4.096337   3.603066   3.807963
    29  H    9.300743   9.187284   7.828890   7.161985   7.137941
    30  H    8.875401   8.377749   6.909441   5.961021   6.407456
    31  O    6.870795   5.757399   4.501112   3.335288   4.706131
    32  H    7.785072   6.666681   5.453337   4.259486   5.680827
    33  H    6.567688   5.307123   4.144752   3.165835   4.385326
    34  Cu   6.342513   5.600325   4.183454   2.998878   4.147171
    35  C    6.993311   6.812407   6.187877   5.023194   7.052536
    36  H    7.989322   7.877962   7.275583   6.112749   8.118730
    37  H    6.393889   6.409802   5.796065   4.741508   6.594161
    38  H    6.670317   6.449024   6.024941   4.948664   7.059655
    39  C    7.271316   6.812411   5.926438   4.599623   6.628555
    40  H    6.430570   5.845473   4.900395   3.549568   5.603594
    41  H    8.011901   7.421243   6.580310   5.239582   7.332963
    42  C    8.075966   7.696563   6.624092   5.300790   7.050713
    43  H    8.958889   8.658892   7.647927   6.337624   8.108726
    44  H    7.576435   7.352974   6.261110   5.031065   6.586011
    45  C    8.668906   8.082903   6.845869   5.501662   7.073055
    46  O    8.100197   7.383672   6.045316   4.749224   6.121380
    47  N   10.004338   9.383462   8.138859   6.790463   8.330186
    48  H   10.533837   9.813720   8.509388   7.188546   8.592215
    49  H   10.587434  10.044414   8.864233   7.503468   9.135222
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347125   0.000000
     8  C    5.914799   6.419062   0.000000
     9  C    5.551493   5.751291   1.553124   0.000000
    10  C    4.561083   4.577890   2.558271   1.503992   0.000000
    11  C    3.449864   3.271693   3.666196   2.639631   1.386115
    12  N    5.057969   4.976992   3.249357   2.560521   1.404894
    13  C    4.471312   4.161862   4.432860   3.700194   2.263467
    14  N    3.400603   2.936118   4.651196   3.760267   2.277582
    15  H    4.589157   4.474397   8.016817   7.254511   6.859813
    16  H    5.478211   5.602625   9.245543   8.680828   8.343981
    17  H    4.285694   4.695981   7.587003   7.160567   6.909071
    18  H    4.370887   4.129779   9.398594   8.722883   7.971692
    19  H    4.053106   4.363200   9.051057   8.657882   8.022808
    20  H    3.244028   2.187653   8.079952   7.163219   6.091652
    21  H    2.119113   3.182872   6.719948   6.607712   6.001800
    22  H    1.077964   2.167364   5.333942   5.195843   4.226939
    23  H    6.352455   6.836870   1.097596   2.213362   2.866130
    24  H    5.215892   5.907387   1.096183   2.202681   2.833289
    25  H    6.801520   7.339080   1.094911   2.180681   3.488977
    26  H    5.453907   5.654185   2.178221   1.095523   2.118661
    27  H    6.524895   6.592954   2.180822   1.098913   2.140076
    28  H    3.118925   2.945733   4.099920   3.071726   2.221549
    29  H    5.969939   5.952880   3.263103   2.846357   2.154795
    30  H    5.072809   4.690366   5.300230   4.677889   3.299670
    31  O    3.831494   2.801284   8.371137   7.616402   6.182656
    32  H    4.776958   3.749680   9.000402   8.213292   6.740654
    33  H    3.709469   2.842703   8.806035   8.143385   6.760182
    34  Cu   3.011188   1.976520   6.489072   5.638249   4.202908
    35  C    6.627269   5.380627   9.108031   7.697870   6.720788
    36  H    7.652280   6.410930   9.691932   8.224119   7.308368
    37  H    6.215525   5.079544   8.288843   6.857661   6.010192
    38  H    6.812572   5.567535   9.828706   8.462075   7.497631
    39  C    5.979960   4.666800   8.769018   7.455411   6.259212
    40  H    4.985854   3.651142   8.369605   7.159616   5.912127
    41  H    6.689058   5.348551   9.754798   8.470985   7.222791
    42  C    6.171876   4.972124   7.971844   6.639448   5.426510
    43  H    7.245684   6.056591   8.601132   7.210825   6.102860
    44  H    5.710795   4.626704   6.987296   5.607825   4.471414
    45  C    6.009383   4.879671   7.958797   6.806142   5.432299
    46  O    4.978576   3.930660   7.443854   6.459926   4.989864
    47  N    7.217173   6.129452   8.815340   7.702839   6.360436
    48  H    7.413642   6.410348   9.053478   8.072101   6.689618
    49  H    8.066865   6.941648   9.394115   8.200776   6.946154
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211152   0.000000
    13  C    2.218830   1.363370   0.000000
    14  N    1.407076   2.208892   1.348995   0.000000
    15  H    5.743218   7.949900   7.686895   6.380455   0.000000
    16  H    7.253250   9.426761   9.149378   7.851341   1.772611
    17  H    5.934697   8.031279   7.890308   6.669332   1.778699
    18  H    6.672386   8.765318   8.146171   6.822177   2.535555
    19  H    6.843471   8.845319   8.340196   7.093709   3.099494
    20  H    4.705983   6.618601   5.785197   4.484311   3.598892
    21  H    5.039455   6.752137   6.410058   5.360722   4.047053
    22  H    3.365564   4.583681   4.093832   3.283371   5.508480
    23  H    4.093611   3.058487   4.288730   4.807156   8.905103
    24  H    3.613772   3.600681   4.561534   4.589613   7.494394
    25  H    4.581866   4.240900   5.471892   5.663552   8.467560
    26  H    2.778009   3.423104   4.370709   4.109746   6.473212
    27  H    3.352475   2.834536   4.068461   4.328193   8.037380
    28  H    1.077011   3.267443   3.241911   2.182189   4.696055
    29  H    3.193312   1.014914   2.117717   3.183540   8.913281
    30  H    3.266383   2.167885   1.077945   2.166993   8.528815
    31  O    5.024218   5.989506   4.722135   3.939927   6.716961
    32  H    5.665259   6.387194   5.056749   4.463583   7.590319
    33  H    5.557769   6.662796   5.446844   4.595543   6.551549
    34  Cu   3.049267   4.116470   2.951707   1.970995   6.032491
    35  C    5.691176   7.049751   6.337579   5.430614   6.119610
    36  H    6.412631   7.567498   6.913991   6.151821   7.071286
    37  H    5.018103   6.512295   5.969884   5.008442   5.455527
    38  H    6.369070   7.900871   7.148178   6.133776   5.824926
    39  C    5.201570   6.333230   5.401232   4.586023   6.548822
    40  H    4.715045   6.053280   5.057200   4.074367   5.809540
    41  H    6.173412   7.173169   6.141955   5.416309   7.340432
    42  C    4.624104   5.283591   4.411818   3.915696   7.347260
    43  H    5.455867   5.912020   5.158865   4.828030   8.164193
    44  H    3.722898   4.484657   3.801434   3.249610   6.818822
    45  C    4.707588   4.948050   3.839564   3.621988   8.086530
    46  O    4.163515   4.476496   3.194409   2.887289   7.656916
    47  N    5.822928   5.660204   4.596573   4.691995   9.420934
    48  H    6.215868   5.827429   4.703625   4.968063  10.029754
    49  H    6.469524   6.288723   5.348968   5.456227   9.929548
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769291   0.000000
    18  H    2.499795   3.100889   0.000000
    19  H    2.501813   2.557820   1.757292   0.000000
    20  H    4.738595   4.526816   2.853163   3.942920   0.000000
    21  H    4.295046   3.014207   3.834766   2.735792   4.223476
    22  H    6.365959   5.019447   5.408185   4.914698   4.254636
    23  H   10.142481   8.482270  10.117257   9.762273   8.627914
    24  H    8.587710   6.877162   8.757864   8.253429   7.654680
    25  H    9.645657   7.983472  10.045726   9.659585   8.896269
    26  H    7.892933   6.406260   8.165381   8.126492   6.840295
    27  H    9.535209   8.080253   9.580966   9.629065   7.885815
    28  H    6.230977   4.942647   5.812782   6.019997   4.097870
    29  H   10.378452   8.939309   9.766584   9.797470   7.626374
    30  H    9.960697   8.760540   8.758465   8.983833   6.279641
    31  O    7.766567   7.242174   5.678396   6.275125   3.267369
    32  H    8.658887   8.191532   6.510396   7.185340   4.063411
    33  H    7.403368   6.969581   5.198135   5.698029   3.179440
    34  Cu   7.366767   6.513537   5.781952   6.274564   3.177207
    35  C    7.670225   7.611381   6.435162   7.853806   4.185378
    36  H    8.631976   8.598765   7.483810   8.927879   5.280860
    37  H    7.103440   6.920452   6.166796   7.484147   4.044027
    38  H    7.231743   7.415427   5.920520   7.474359   3.983721
    39  C    8.063103   7.826001   6.497711   7.768751   3.848175
    40  H    7.255884   6.979176   5.565022   6.761942   2.821958
    41  H    8.750933   8.638831   6.992233   8.327449   4.413336
    42  C    8.967255   8.457659   7.564137   8.636277   4.798803
    43  H    9.812991   9.359160   8.483118   9.628085   5.778145
    44  H    8.505398   7.851551   7.351308   8.311317   4.676996
    45  C    9.618642   8.985331   8.011804   8.907397   5.159284
    46  O    9.088008   8.352741   7.402863   8.110399   4.597968
    47  N   10.947015  10.324339   9.280579  10.185008   6.429872
    48  H   11.496738  10.818434   9.742717  10.541413   6.914245
    49  H   11.499209  10.943384   9.890414  10.896119   7.054619
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563430   0.000000
    23  H    7.324581   5.648957   0.000000
    24  H    5.823006   4.584626   1.777111   0.000000
    25  H    7.396959   6.263802   1.766894   1.772772   0.000000
    26  H    6.275026   5.266724   3.103353   2.544328   2.494203
    27  H    7.665629   6.193745   2.552945   3.098705   2.499422
    28  H    4.439680   3.307366   4.737616   3.907354   4.884903
    29  H    7.611445   5.400834   2.770306   3.799025   4.165299
    30  H    7.090926   4.658688   4.990272   5.440559   6.341527
    31  O    5.620260   4.252539   8.514935   8.027890   9.397243
    32  H    6.587099   5.121165   9.064943   8.728502  10.042973
    33  H    5.240655   4.207295   8.992316   8.354188   9.818684
    34  Cu   5.074083   3.296535   6.678188   6.251716   7.498621
    35  C    8.013766   7.356696   9.578088   9.188752   9.814282
    36  H    9.075655   8.334087  10.127623   9.875301  10.358076
    37  H    7.508740   6.928067   8.835266   8.384278   8.932402
    38  H    8.004551   7.650342  10.353667   9.818674  10.527646
    39  C    7.633169   6.608901   9.098456   8.811895   9.599316
    40  H    6.614927   5.671585   8.727547   8.285137   9.237493
    41  H    8.346821   7.320262  10.028459   9.785071  10.615240
    42  C    8.025913   6.577939   8.174008   8.165182   8.811145
    43  H    9.078535   7.634555   8.775404   8.901932   9.383433
    44  H    7.516787   6.071632   7.249856   7.217703   7.786802
    45  C    8.031860   6.244657   7.984916   8.108046   8.900259
    46  O    7.052301   5.140904   7.448190   7.449074   8.452735
    47  N    9.276546   7.364195   8.712467   9.048563   9.752205
    48  H    9.507357   7.456628   8.845942   9.255168  10.030258
    49  H   10.094886   8.255227   9.307082   9.707479  10.277173
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756236   0.000000
    28  H    2.807721   3.852766   0.000000
    29  H    3.865575   2.858009   4.225169   0.000000
    30  H    5.413952   4.947663   4.250519   2.565012   0.000000
    31  O    7.768588   8.246589   5.114483   6.829861   4.637323
    32  H    8.435578   8.759971   5.857554   7.155829   4.783397
    33  H    8.234694   8.856638   5.529732   7.520377   5.415287
    34  Cu   5.813716   6.245463   3.267626   5.028831   3.190540
    35  C    7.429209   7.879691   5.387005   7.887935   6.695348
    36  H    7.984373   8.270190   6.189678   8.326471   7.212647
    37  H    6.498875   7.044744   4.616888   7.364864   6.487399
    38  H    8.113447   8.726349   5.935495   8.783845   7.515971
    39  C    7.379410   7.693865   5.113516   7.160532   5.579236
    40  H    7.062074   7.549548   4.547179   6.953644   5.292920
    41  H    8.441513   8.697666   6.131731   7.962198   6.161309
    42  C    6.741099   6.729036   4.827780   5.994190   4.507264
    43  H    7.322491   7.147480   5.686570   6.513489   5.193543
    44  H    5.672497   5.689919   3.922541   5.229835   4.125512
    45  C    7.110876   6.949472   5.148141   5.579457   3.602568
    46  O    6.803395   6.781056   4.639452   5.180516   2.922462
    47  N    8.115973   7.722034   6.372085   6.109165   4.103205
    48  H    8.580894   8.121957   6.852642   6.192495   4.005541
    49  H    8.581762   8.109574   6.982949   6.684491   4.910837
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976602   0.000000
    33  H    0.975781   1.633297   0.000000
    34  Cu   2.006448   2.625936   2.703056   0.000000
    35  C    5.268576   5.424486   5.837149   4.734789   0.000000
    36  H    6.144605   6.184050   6.771304   5.600869   1.096617
    37  H    5.521696   5.832302   6.076200   4.634540   1.098038
    38  H    5.445023   5.633286   5.857890   5.207799   1.095702
    39  C    3.982154   4.009296   4.673394   3.613703   1.542007
    40  H    3.093675   3.314693   3.704259   2.811869   2.176022
    41  H    4.109417   3.909774   4.764633   4.219735   2.173552
    42  C    4.343281   4.293859   5.213577   3.487576   2.566221
    43  H    5.352045   5.197668   6.227422   4.564804   2.791604
    44  H    4.620733   4.769262   5.461602   3.307715   2.790847
    45  C    3.673518   3.421233   4.634617   3.030144   3.916904
    46  O    2.643125   2.512064   3.615267   1.979371   4.535814
    47  N    4.591120   4.101957   5.544783   4.213876   4.842326
    48  H    4.634367   4.033132   5.561283   4.453174   5.766464
    49  H    5.472620   4.972589   6.412043   5.078875   4.844723
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773371   0.000000
    38  H    1.766262   1.775542   0.000000
    39  C    2.191668   2.197728   2.183969   0.000000
    40  H    3.094257   2.544724   2.513028   1.101448   0.000000
    41  H    2.535040   3.096162   2.505244   1.098297   1.764629
    42  C    2.828177   2.834224   3.520344   1.558869   2.188982
    43  H    2.608686   3.156052   3.795101   2.183081   3.088812
    44  H    3.151911   2.612613   3.798836   2.183894   2.535206
    45  C    4.243181   4.234716   4.727897   2.552789   2.776328
    46  O    5.102389   4.735216   5.209336   3.110612   2.842073
    47  N    4.928037   5.285426   5.655237   3.540146   3.950986
    48  H    5.906976   6.209956   6.524775   4.381924   4.639847
    49  H    4.701868   5.351492   5.690624   3.745154   4.393208
                   41         42         43         44         45
    41  H    0.000000
    42  C    2.185368   0.000000
    43  H    2.531492   1.095551   0.000000
    44  H    3.086794   1.098592   1.766196   0.000000
    45  C    2.797184   1.514778   2.156294   2.129642   0.000000
    46  O    3.425225   2.464174   3.346849   2.748433   1.298139
    47  N    3.468562   2.467541   2.561137   3.185235   1.342367
    48  H    4.236251   3.403410   3.576889   4.048587   2.053665
    49  H    3.583717   2.656049   2.310961   3.435273   2.063732
                   46         47         48         49
    46  O    0.000000
    47  N    2.269428   0.000000
    48  H    2.490676   1.016651   0.000000
    49  H    3.199437   1.014288   1.740303   0.000000
 Stoichiometry    C14H27CuN5O2(2+,2)
 Framework group  C1[X(C14H27CuN5O2)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        5.184831    1.287783    1.669178
      2          6           0        4.706732    1.993731    0.370198
      3          6           0        3.510978    1.322940   -0.244798
      4          6           0        2.154756    1.595190   -0.155532
      5          7           0        3.591502    0.157755   -1.023142
      6          6           0        2.337645   -0.247972   -1.376904
      7          7           0        1.436060    0.608350   -0.858635
      8          6           0        0.780779   -5.621330    0.543521
      9          6           0        0.144579   -4.510556    1.423080
     10          6           0       -0.355040   -3.330860    0.635241
     11          6           0        0.089532   -2.020892    0.547752
     12          7           0       -1.454071   -3.395620   -0.237493
     13          6           0       -1.656893   -2.175994   -0.812083
     14          7           0       -0.725728   -1.313573   -0.354974
     15          1           0        4.395114    1.281529    2.429382
     16          1           0        6.048146    1.819502    2.082653
     17          1           0        5.491993    0.251327    1.481062
     18          1           0        4.445551    3.033158    0.596818
     19          1           0        5.530068    2.030934   -0.355781
     20          1           0        1.671651    2.407343    0.363634
     21          1           0        4.454426   -0.302960   -1.294126
     22          1           0        2.121630   -1.116327   -1.977988
     23          1           0        0.059539   -6.052260   -0.162758
     24          1           0        1.633019   -5.237165   -0.028949
     25          1           0        1.140622   -6.435341    1.181274
     26          1           0        0.884371   -4.149570    2.145969
     27          1           0       -0.679593   -4.937175    2.011592
     28          1           0        0.910675   -1.557168    1.067980
     29          1           0       -2.008525   -4.226567   -0.416822
     30          1           0       -2.438689   -1.950842   -1.519238
     31          8           0       -0.503868    2.227748   -2.067530
     32          1           0       -1.347819    2.632493   -2.346239
     33          1           0        0.279490    2.631980   -2.485973
     34         29           0       -0.536648    0.550483   -0.966828
     35          6           0       -1.490678    2.828483    3.072822
     36          1           0       -2.342416    2.975928    3.747635
     37          1           0       -0.924661    1.958631    3.431528
     38          1           0       -0.848022    3.711626    3.160083
     39          6           0       -1.959609    2.639149    1.616099
     40          1           0       -1.084757    2.527269    0.956323
     41          1           0       -2.494903    3.537446    1.280273
     42          6           0       -2.887866    1.395769    1.466371
     43          1           0       -3.759944    1.511570    2.119289
     44          1           0       -2.349213    0.498134    1.799551
     45          6           0       -3.327649    1.175967    0.033601
     46          8           0       -2.482751    0.908102   -0.914851
     47          7           0       -4.627742    1.290946   -0.280227
     48          1           0       -4.938545    1.166400   -1.240159
     49          1           0       -5.326183    1.515838    0.420048
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2173148      0.1888301      0.1284337

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.43357 -19.39274 -14.62764 -14.62630 -14.61016
 Alpha  occ. eigenvalues --  -14.60518 -14.60498 -10.57393 -10.50531 -10.50406
 Alpha  occ. eigenvalues --  -10.46916 -10.46728 -10.44952 -10.44731 -10.42817
 Alpha  occ. eigenvalues --  -10.40778 -10.39675 -10.39658 -10.36544 -10.35961
 Alpha  occ. eigenvalues --  -10.35861  -4.69287  -3.21629  -3.21411  -3.16417
 Alpha  occ. eigenvalues --   -1.30598  -1.29951  -1.27200  -1.27024  -1.16872
 Alpha  occ. eigenvalues --   -1.13225  -1.12873  -1.01804  -1.01697  -1.01537
 Alpha  occ. eigenvalues --   -0.94658  -0.94591  -0.92963  -0.87060  -0.86772
 Alpha  occ. eigenvalues --   -0.85751  -0.84579  -0.84400  -0.83372  -0.82835
 Alpha  occ. eigenvalues --   -0.82723  -0.81314  -0.78667  -0.77089  -0.77079
 Alpha  occ. eigenvalues --   -0.75287  -0.74560  -0.71411  -0.70105  -0.69905
 Alpha  occ. eigenvalues --   -0.69404  -0.68591  -0.68196  -0.67340  -0.67131
 Alpha  occ. eigenvalues --   -0.66932  -0.66409  -0.65615  -0.65046  -0.64802
 Alpha  occ. eigenvalues --   -0.64499  -0.64174  -0.63575  -0.62641  -0.62358
 Alpha  occ. eigenvalues --   -0.61469  -0.60721  -0.59867  -0.59253  -0.57722
 Alpha  occ. eigenvalues --   -0.57377  -0.57097  -0.55480  -0.54971  -0.54845
 Alpha  occ. eigenvalues --   -0.54711  -0.54345  -0.54231  -0.53881  -0.53441
 Alpha  occ. eigenvalues --   -0.53295  -0.53248  -0.51877  -0.46979  -0.46441
 Alpha virt. eigenvalues --   -0.25510  -0.23667  -0.23497  -0.22927  -0.19894
 Alpha virt. eigenvalues --   -0.19813  -0.18848  -0.18718  -0.18342  -0.13258
 Alpha virt. eigenvalues --   -0.13007  -0.12073  -0.11952  -0.10739  -0.10138
 Alpha virt. eigenvalues --   -0.09814  -0.08563  -0.08378  -0.07992  -0.07393
 Alpha virt. eigenvalues --   -0.06578  -0.05263  -0.05011  -0.04906  -0.04696
 Alpha virt. eigenvalues --   -0.04135  -0.03957  -0.02968  -0.02363  -0.01696
 Alpha virt. eigenvalues --   -0.01162  -0.01052  -0.00931  -0.00552   0.00154
 Alpha virt. eigenvalues --    0.00175   0.01461   0.01561   0.01956   0.02145
 Alpha virt. eigenvalues --    0.02446   0.02874   0.03233   0.03809   0.03916
 Alpha virt. eigenvalues --    0.04442   0.04735   0.04878   0.05780   0.05984
 Alpha virt. eigenvalues --    0.06489   0.07288   0.07531   0.08403   0.09535
 Alpha virt. eigenvalues --    0.09714   0.10178   0.10624   0.11299   0.11731
 Alpha virt. eigenvalues --    0.12163   0.12533   0.13001   0.13332   0.13903
 Alpha virt. eigenvalues --    0.14256   0.14917   0.15215   0.15623   0.16112
 Alpha virt. eigenvalues --    0.16550   0.17494   0.18510   0.19055   0.19518
 Alpha virt. eigenvalues --    0.20068   0.20789   0.21173   0.22853   0.23224
 Alpha virt. eigenvalues --    0.23694   0.24019   0.24707   0.25022   0.25975
 Alpha virt. eigenvalues --    0.26518   0.26959   0.27190   0.28194   0.28425
 Alpha virt. eigenvalues --    0.28898   0.29599   0.30145   0.31040   0.31895
 Alpha virt. eigenvalues --    0.32968   0.33273   0.34332   0.36586   0.37048
 Alpha virt. eigenvalues --    0.38200   0.39249   0.41863   0.43424   0.44772
 Alpha virt. eigenvalues --    0.45674   0.46354   0.48642   0.51959   0.52898
 Alpha virt. eigenvalues --    0.54980   0.56028   0.58698   0.59744   0.61475
 Alpha virt. eigenvalues --    0.62715   0.63766   0.66003   0.66931   0.67313
 Alpha virt. eigenvalues --    0.68237   0.70006   0.71386   0.71969   0.73380
 Alpha virt. eigenvalues --    0.76491   0.76752   0.77383   0.79375   0.82208
 Alpha virt. eigenvalues --    0.83520   0.83812   0.85215   0.85588   0.88393
 Alpha virt. eigenvalues --    0.89840   0.90310   0.91502   0.92416   0.92479
 Alpha virt. eigenvalues --    0.93038   0.93418   0.93790   0.94003   0.94996
 Alpha virt. eigenvalues --    0.95685   0.96117   0.96257   0.96976   0.97320
 Alpha virt. eigenvalues --    0.98408   0.98552   0.98974   0.99291   1.00323
 Alpha virt. eigenvalues --    1.02436   1.04013   1.07322   1.09842   1.12339
 Alpha virt. eigenvalues --    1.13967   1.15741   1.22820   1.23676   1.27880
 Alpha virt. eigenvalues --    1.31409   1.32461   1.36453   1.37929   1.40272
 Alpha virt. eigenvalues --    1.49566   1.51581   1.53918   1.76573   7.59820
  Beta  occ. eigenvalues --  -19.43202 -19.39042 -14.62757 -14.62620 -14.61002
  Beta  occ. eigenvalues --  -14.60215 -14.60158 -10.57389 -10.50540 -10.50407
  Beta  occ. eigenvalues --  -10.46903 -10.46717 -10.44944 -10.44733 -10.42815
  Beta  occ. eigenvalues --  -10.40778 -10.39673 -10.39656 -10.36544 -10.35961
  Beta  occ. eigenvalues --  -10.35861  -4.64723  -3.15062  -3.15046  -3.14951
  Beta  occ. eigenvalues --   -1.30275  -1.29663  -1.27058  -1.26864  -1.16743
  Beta  occ. eigenvalues --   -1.12944  -1.12565  -1.01792  -1.01661  -1.01502
  Beta  occ. eigenvalues --   -0.94610  -0.94546  -0.92943  -0.86828  -0.86510
  Beta  occ. eigenvalues --   -0.85556  -0.84439  -0.84236  -0.83239  -0.82814
  Beta  occ. eigenvalues --   -0.82699  -0.81229  -0.78552  -0.76995  -0.76974
  Beta  occ. eigenvalues --   -0.74692  -0.72000  -0.69949  -0.69877  -0.69273
  Beta  occ. eigenvalues --   -0.68938  -0.68407  -0.68054  -0.67059  -0.66913
  Beta  occ. eigenvalues --   -0.66567  -0.65298  -0.64783  -0.64048  -0.63907
  Beta  occ. eigenvalues --   -0.63342  -0.63034  -0.62320  -0.61948  -0.61062
  Beta  occ. eigenvalues --   -0.60553  -0.59837  -0.59445  -0.58305  -0.57504
  Beta  occ. eigenvalues --   -0.57121  -0.56837  -0.54940  -0.54829  -0.54771
  Beta  occ. eigenvalues --   -0.54322  -0.54183  -0.54111  -0.53634  -0.53277
  Beta  occ. eigenvalues --   -0.53073  -0.52823  -0.46974  -0.46442
  Beta virt. eigenvalues --   -0.37224  -0.25422  -0.23582  -0.23368  -0.22774
  Beta virt. eigenvalues --   -0.19816  -0.19763  -0.18813  -0.18677  -0.18240
  Beta virt. eigenvalues --   -0.13151  -0.12975  -0.12037  -0.11910  -0.10702
  Beta virt. eigenvalues --   -0.10065  -0.09788  -0.08502  -0.08291  -0.07941
  Beta virt. eigenvalues --   -0.07329  -0.06558  -0.05220  -0.04964  -0.04884
  Beta virt. eigenvalues --   -0.04681  -0.04113  -0.03928  -0.02933  -0.02332
  Beta virt. eigenvalues --   -0.01643  -0.01141  -0.01021  -0.00873  -0.00517
  Beta virt. eigenvalues --    0.00172   0.00222   0.01481   0.01586   0.01994
  Beta virt. eigenvalues --    0.02170   0.02463   0.02915   0.03268   0.03839
  Beta virt. eigenvalues --    0.03953   0.04487   0.04746   0.04888   0.05834
  Beta virt. eigenvalues --    0.05998   0.06526   0.07358   0.07571   0.08426
  Beta virt. eigenvalues --    0.09563   0.09735   0.10199   0.10649   0.11338
  Beta virt. eigenvalues --    0.11787   0.12197   0.12563   0.13021   0.13354
  Beta virt. eigenvalues --    0.13914   0.14270   0.14958   0.15233   0.15655
  Beta virt. eigenvalues --    0.16149   0.16598   0.17530   0.18551   0.19097
  Beta virt. eigenvalues --    0.19584   0.20128   0.20873   0.21219   0.22904
  Beta virt. eigenvalues --    0.23293   0.23773   0.24153   0.24742   0.25050
  Beta virt. eigenvalues --    0.26026   0.26600   0.27012   0.27279   0.28251
  Beta virt. eigenvalues --    0.28516   0.28916   0.29673   0.30178   0.31073
  Beta virt. eigenvalues --    0.31948   0.33040   0.33333   0.34390   0.36636
  Beta virt. eigenvalues --    0.37126   0.38320   0.39304   0.41907   0.43461
  Beta virt. eigenvalues --    0.44845   0.45754   0.46479   0.48744   0.52143
  Beta virt. eigenvalues --    0.52994   0.55138   0.56095   0.58803   0.59849
  Beta virt. eigenvalues --    0.61542   0.62782   0.63859   0.66164   0.66986
  Beta virt. eigenvalues --    0.67383   0.68352   0.70231   0.71547   0.72024
  Beta virt. eigenvalues --    0.73486   0.76704   0.76806   0.77585   0.79636
  Beta virt. eigenvalues --    0.82390   0.83591   0.83850   0.85299   0.85645
  Beta virt. eigenvalues --    0.88439   0.89879   0.90382   0.91530   0.92460
  Beta virt. eigenvalues --    0.92547   0.93057   0.93446   0.94004   0.94207
  Beta virt. eigenvalues --    0.95035   0.95806   0.96135   0.96445   0.97043
  Beta virt. eigenvalues --    0.97375   0.98476   0.98562   0.99264   0.99730
  Beta virt. eigenvalues --    1.00686   1.03282   1.04122   1.07404   1.09856
  Beta virt. eigenvalues --    1.12551   1.14042   1.15884   1.22869   1.23722
  Beta virt. eigenvalues --    1.27996   1.31420   1.32490   1.36676   1.38032
  Beta virt. eigenvalues --    1.40381   1.49722   1.51754   1.54111   1.76845
  Beta virt. eigenvalues --    7.59851
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.310420   0.327952  -0.075379  -0.011552  -0.003413   0.000600
     2  C    0.327952   5.260341   0.323450  -0.053660  -0.037065   0.003082
     3  C   -0.075379   0.323450   4.736698   0.505536   0.368258  -0.076820
     4  C   -0.011552  -0.053660   0.505536   5.416079  -0.048299  -0.209402
     5  N   -0.003413  -0.037065   0.368258  -0.048299   6.480622   0.437241
     6  C    0.000600   0.003082  -0.076820  -0.209402   0.437241   5.161221
     7  N   -0.000416   0.001705  -0.093587   0.357042  -0.095856   0.466306
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
     9  C    0.000000   0.000000   0.000001  -0.000001   0.000002   0.000005
    10  C    0.000000   0.000001  -0.000025  -0.000080  -0.000007  -0.000335
    11  C   -0.000003   0.000008  -0.000617   0.000349  -0.000489  -0.000750
    12  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000083
    13  C    0.000000   0.000000   0.000019   0.000050  -0.000005   0.000325
    14  N    0.000000   0.000001   0.000079   0.001167  -0.000013  -0.003274
    15  H    0.375912  -0.036689  -0.003008   0.002599  -0.000157   0.000018
    16  H    0.373836  -0.027219   0.005570  -0.000059   0.000048  -0.000003
    17  H    0.374825  -0.036026  -0.002944   0.000336   0.001923   0.000061
    18  H   -0.035163   0.376548  -0.028306  -0.000454   0.002607   0.000145
    19  H   -0.039048   0.358890  -0.014789   0.003620  -0.005310   0.000556
    20  H    0.000288  -0.001909  -0.008837   0.335508   0.001949   0.005433
    21  H    0.000205  -0.004341  -0.012944   0.008290   0.299597  -0.027516
    22  H   -0.000004  -0.000388  -0.004174   0.006248  -0.020050   0.320402
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000002  -0.000001   0.000103   0.000549  -0.000162   0.001131
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    30  H    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000021
    31  O    0.000000   0.000007  -0.000385  -0.000305   0.000021  -0.000470
    32  H    0.000000   0.000000   0.000013   0.000143  -0.000001  -0.000026
    33  H    0.000000  -0.000001   0.000168   0.001532  -0.000061   0.000084
    34  Cu   0.000055  -0.002895  -0.004758  -0.009215   0.001523  -0.021817
    35  C    0.000000  -0.000001   0.000006   0.000192   0.000000   0.000001
    36  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    37  H    0.000000   0.000000  -0.000003  -0.000017   0.000000  -0.000001
    38  H    0.000000   0.000000  -0.000001  -0.000030   0.000000   0.000000
    39  C    0.000000   0.000001   0.000018   0.000211   0.000000  -0.000008
    40  H    0.000000   0.000000  -0.000030  -0.001153   0.000000   0.000001
    41  H    0.000000   0.000000   0.000000  -0.000009   0.000000   0.000000
    42  C    0.000000   0.000000  -0.000003  -0.000112   0.000000   0.000009
    43  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    44  H    0.000000   0.000000  -0.000001  -0.000023   0.000000  -0.000004
    45  C    0.000000   0.000000   0.000000  -0.000162   0.000000  -0.000012
    46  O    0.000000   0.000000  -0.000015  -0.000238  -0.000001   0.000340
    47  N    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
               7          8          9         10         11         12
     1  C   -0.000416   0.000000   0.000000   0.000000  -0.000003   0.000000
     2  C    0.001705   0.000000   0.000000   0.000001   0.000008   0.000000
     3  C   -0.093587   0.000000   0.000001  -0.000025  -0.000617   0.000000
     4  C    0.357042   0.000000  -0.000001  -0.000080   0.000349   0.000001
     5  N   -0.095856   0.000000   0.000002  -0.000007  -0.000489   0.000000
     6  C    0.466306   0.000010   0.000005  -0.000335  -0.000750  -0.000083
     7  N    6.582290   0.000001   0.000002  -0.000082  -0.006917   0.000029
     8  C    0.000001   5.301197   0.326090  -0.069064  -0.008372  -0.001138
     9  C    0.000002   0.326090   5.252175   0.325904  -0.044772  -0.039634
    10  C   -0.000082  -0.069064   0.325904   4.739341   0.506231   0.367488
    11  C   -0.006917  -0.008372  -0.044772   0.506231   5.406046  -0.055284
    12  N    0.000029  -0.001138  -0.039634   0.367488  -0.055284   6.491798
    13  C    0.000865   0.000586   0.001934  -0.079004  -0.209138   0.434020
    14  N   -0.022409  -0.000439   0.001501  -0.096558   0.384393  -0.091909
    15  H   -0.000059   0.000000   0.000000   0.000000  -0.000006   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000004   0.000000   0.000000   0.000000   0.000001   0.000000
    18  H    0.000197   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000173   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.016833   0.000000   0.000000  -0.000002  -0.000069   0.000000
    21  H    0.004671   0.000000   0.000000   0.000001   0.000034   0.000000
    22  H   -0.011060   0.000001  -0.000001  -0.000030   0.000534  -0.000002
    23  H    0.000000   0.373513  -0.034188  -0.004563   0.000321   0.002253
    24  H    0.000000   0.375277  -0.038203  -0.001604   0.001754  -0.000367
    25  H    0.000000   0.373894  -0.027134   0.004673  -0.000106   0.000070
    26  H    0.000000  -0.035685   0.376453  -0.030041   0.000073   0.003123
    27  H    0.000000  -0.038918   0.362115  -0.018886   0.002103  -0.005660
    28  H    0.001306   0.000396  -0.002218  -0.010589   0.330662   0.001721
    29  H    0.000000   0.000828  -0.004207  -0.013482   0.008835   0.299776
    30  H   -0.000011  -0.000007  -0.000393  -0.004066   0.005977  -0.019216
    31  O   -0.016805   0.000000   0.000000  -0.000006   0.000287  -0.000001
    32  H    0.000847   0.000000   0.000000   0.000000  -0.000006   0.000000
    33  H    0.002248   0.000000   0.000000   0.000000  -0.000004   0.000000
    34  Cu   0.168763   0.000118  -0.002137  -0.002411  -0.005139   0.000863
    35  C    0.000013   0.000000   0.000000   0.000000  -0.000009   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000002   0.000000   0.000000   0.000000   0.000006   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C   -0.000171   0.000000   0.000000  -0.000011   0.000025   0.000002
    40  H   -0.000396   0.000000   0.000000  -0.000004  -0.000135   0.000000
    41  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000011   0.000000   0.000003   0.000046  -0.000182   0.000024
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    44  H   -0.000023   0.000000  -0.000002  -0.000006   0.000050  -0.000052
    45  C    0.000289   0.000000   0.000000  -0.000027  -0.000023  -0.000069
    46  O   -0.003847   0.000000  -0.000001  -0.000314   0.001166   0.000038
    47  N   -0.000002   0.000000   0.000000  -0.000001   0.000011   0.000001
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.375912   0.373836   0.374825  -0.035163
     2  C    0.000000   0.000001  -0.036689  -0.027219  -0.036026   0.376548
     3  C    0.000019   0.000079  -0.003008   0.005570  -0.002944  -0.028306
     4  C    0.000050   0.001167   0.002599  -0.000059   0.000336  -0.000454
     5  N   -0.000005  -0.000013  -0.000157   0.000048   0.001923   0.002607
     6  C    0.000325  -0.003274   0.000018  -0.000003   0.000061   0.000145
     7  N    0.000865  -0.022409  -0.000059   0.000000   0.000004   0.000197
     8  C    0.000586  -0.000439   0.000000   0.000000   0.000000   0.000000
     9  C    0.001934   0.001501   0.000000   0.000000   0.000000   0.000000
    10  C   -0.079004  -0.096558   0.000000   0.000000   0.000000   0.000000
    11  C   -0.209138   0.384393  -0.000006   0.000000   0.000001   0.000000
    12  N    0.434020  -0.091909   0.000000   0.000000   0.000000   0.000000
    13  C    5.176362   0.439551   0.000000   0.000000   0.000000   0.000000
    14  N    0.439551   6.555874   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.489756  -0.017663  -0.022014  -0.003139
    16  H    0.000000   0.000000  -0.017663   0.434071  -0.017938  -0.002204
    17  H    0.000000   0.000000  -0.022014  -0.017938   0.501085   0.002878
    18  H    0.000000   0.000000  -0.003139  -0.002204   0.002878   0.472776
    19  H    0.000000   0.000000   0.003049  -0.002256  -0.003105  -0.024004
    20  H   -0.000002  -0.000008   0.000012   0.000001   0.000002   0.000685
    21  H    0.000000  -0.000001   0.000017  -0.000020   0.000173   0.000050
    22  H    0.000053   0.000811   0.000000   0.000000   0.000002   0.000001
    23  H    0.000107   0.000007   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000024  -0.000043   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000122   0.000237   0.000000   0.000000   0.000000   0.000000
    27  H    0.000721  -0.000167   0.000000   0.000000   0.000000   0.000000
    28  H    0.005841  -0.015139   0.000002   0.000000   0.000000   0.000000
    29  H   -0.028155   0.004481   0.000000   0.000000   0.000000   0.000000
    30  H    0.320851  -0.010663   0.000000   0.000000   0.000000   0.000000
    31  O    0.000094  -0.002961   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000009   0.000029   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000005   0.000014   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.026924   0.177257   0.000808  -0.000064   0.000246   0.000652
    35  C   -0.000002   0.000012   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000001  -0.000001   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000069   0.000163   0.000000   0.000000   0.000000   0.000000
    40  H    0.000021   0.000003   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000001  -0.000001   0.000000   0.000000   0.000000   0.000000
    42  C   -0.000086  -0.002049   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000002   0.000008   0.000000   0.000000   0.000000   0.000000
    44  H   -0.000029   0.001115   0.000000   0.000000   0.000000   0.000000
    45  C    0.001767  -0.000527   0.000000   0.000000   0.000000   0.000000
    46  O   -0.006974  -0.008886   0.000000   0.000000   0.000000   0.000000
    47  N    0.000043  -0.000067   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000009  -0.000003   0.000000   0.000000   0.000000   0.000000
    49  H    0.000016   0.000000   0.000000   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C   -0.039048   0.000288   0.000205  -0.000004   0.000000   0.000000
     2  C    0.358890  -0.001909  -0.004341  -0.000388   0.000000   0.000000
     3  C   -0.014789  -0.008837  -0.012944  -0.004174   0.000000   0.000000
     4  C    0.003620   0.335508   0.008290   0.006248   0.000000   0.000000
     5  N   -0.005310   0.001949   0.299597  -0.020050   0.000000   0.000000
     6  C    0.000556   0.005433  -0.027516   0.320402   0.000000   0.000002
     7  N   -0.000173  -0.016833   0.004671  -0.011060   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000001   0.373513   0.375277
     9  C    0.000000   0.000000   0.000000  -0.000001  -0.034188  -0.038203
    10  C    0.000000  -0.000002   0.000001  -0.000030  -0.004563  -0.001604
    11  C    0.000000  -0.000069   0.000034   0.000534   0.000321   0.001754
    12  N    0.000000   0.000000   0.000000  -0.000002   0.002253  -0.000367
    13  C    0.000000  -0.000002   0.000000   0.000053   0.000107  -0.000024
    14  N    0.000000  -0.000008  -0.000001   0.000811   0.000007  -0.000043
    15  H    0.003049   0.000012   0.000017   0.000000   0.000000   0.000000
    16  H   -0.002256   0.000001  -0.000020   0.000000   0.000000   0.000000
    17  H   -0.003105   0.000002   0.000173   0.000002   0.000000   0.000000
    18  H   -0.024004   0.000685   0.000050   0.000001   0.000000   0.000000
    19  H    0.491438   0.000071   0.000859  -0.000001   0.000000   0.000000
    20  H    0.000071   0.395466  -0.000058  -0.000052   0.000000   0.000000
    21  H    0.000859  -0.000058   0.356610   0.000858   0.000000   0.000000
    22  H   -0.000001  -0.000052   0.000858   0.403948   0.000000  -0.000002
    23  H    0.000000   0.000000   0.000000   0.000000   0.504437  -0.022330
    24  H    0.000000   0.000000   0.000000  -0.000002  -0.022330   0.493740
    25  H    0.000000   0.000000   0.000000   0.000000  -0.017912  -0.017949
    26  H    0.000000   0.000000   0.000000   0.000000   0.002894  -0.003197
    27  H    0.000000   0.000000   0.000000   0.000000  -0.003087   0.003169
    28  H    0.000000   0.000023  -0.000010  -0.000026   0.000000   0.000016
    29  H    0.000000   0.000000   0.000000   0.000000   0.000863   0.000010
    30  H    0.000000   0.000000   0.000000   0.000003   0.000001   0.000000
    31  O    0.000000   0.000062   0.000000   0.000030   0.000000   0.000000
    32  H    0.000000  -0.000016   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000  -0.000097   0.000000  -0.000003   0.000000   0.000000
    34  Cu   0.000612   0.004196   0.000910   0.007160   0.000139   0.000614
    35  C    0.000000  -0.000031   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000  -0.000015   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000007   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000  -0.000017   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000882   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000  -0.000013   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000   0.000012   0.000000   0.000001   0.000000   0.000000
    46  O    0.000000   0.000018   0.000000  -0.000002   0.000000   0.000000
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.000000   0.000000   0.000000   0.000002   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000103   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000549   0.000000   0.000001
     5  N    0.000000   0.000000   0.000000  -0.000162   0.000000   0.000000
     6  C    0.000000   0.000001   0.000000   0.001131   0.000003  -0.000021
     7  N    0.000000   0.000000   0.000000   0.001306   0.000000  -0.000011
     8  C    0.373894  -0.035685  -0.038918   0.000396   0.000828  -0.000007
     9  C   -0.027134   0.376453   0.362115  -0.002218  -0.004207  -0.000393
    10  C    0.004673  -0.030041  -0.018886  -0.010589  -0.013482  -0.004066
    11  C   -0.000106   0.000073   0.002103   0.330662   0.008835   0.005977
    12  N    0.000070   0.003123  -0.005660   0.001721   0.299776  -0.019216
    13  C   -0.000002   0.000122   0.000721   0.005841  -0.028155   0.320851
    14  N    0.000000   0.000237  -0.000167  -0.015139   0.004481  -0.010663
    15  H    0.000000   0.000000   0.000000   0.000002   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000023   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000  -0.000010   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000026   0.000000   0.000003
    23  H   -0.017912   0.002894  -0.003087   0.000000   0.000863   0.000001
    24  H   -0.017949  -0.003197   0.003169   0.000016   0.000010   0.000000
    25  H    0.435557  -0.002020  -0.002304   0.000000  -0.000036   0.000000
    26  H   -0.002020   0.478451  -0.024337   0.000656   0.000061   0.000001
    27  H   -0.002304  -0.024337   0.490650   0.000073   0.000306   0.000000
    28  H    0.000000   0.000656   0.000073   0.392626  -0.000051  -0.000056
    29  H   -0.000036   0.000061   0.000306  -0.000051   0.357627   0.000547
    30  H    0.000000   0.000001   0.000000  -0.000056   0.000547   0.403418
    31  O    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000012
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.000051   0.000557   0.000475   0.001913   0.000792   0.008097
    35  C    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000001
    40  H    0.000000   0.000000   0.000000   0.000006   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000   0.000011  -0.000001  -0.000044
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    44  H    0.000000   0.000000   0.000000  -0.000022   0.000000   0.000011
    45  C    0.000000   0.000000   0.000000  -0.000002   0.000003   0.000595
    46  O    0.000000   0.000000   0.000000   0.000026   0.000002   0.002364
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000169
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000007
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000055   0.000000   0.000000
     2  C    0.000007   0.000000  -0.000001  -0.002895  -0.000001   0.000000
     3  C   -0.000385   0.000013   0.000168  -0.004758   0.000006   0.000000
     4  C   -0.000305   0.000143   0.001532  -0.009215   0.000192  -0.000001
     5  N    0.000021  -0.000001  -0.000061   0.001523   0.000000   0.000000
     6  C   -0.000470  -0.000026   0.000084  -0.021817   0.000001   0.000000
     7  N   -0.016805   0.000847   0.002248   0.168763   0.000013   0.000000
     8  C    0.000000   0.000000   0.000000   0.000118   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.002137   0.000000   0.000000
    10  C   -0.000006   0.000000   0.000000  -0.002411   0.000000   0.000000
    11  C    0.000287  -0.000006  -0.000004  -0.005139  -0.000009   0.000000
    12  N   -0.000001   0.000000   0.000000   0.000863   0.000000   0.000000
    13  C    0.000094  -0.000009  -0.000005  -0.026924  -0.000002   0.000000
    14  N   -0.002961   0.000029   0.000014   0.177257   0.000012   0.000000
    15  H    0.000000   0.000000   0.000000   0.000808   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000  -0.000064   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000246   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000652   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000612   0.000000   0.000000
    20  H    0.000062  -0.000016  -0.000097   0.004196  -0.000031   0.000001
    21  H    0.000000   0.000000   0.000000   0.000910   0.000000   0.000000
    22  H    0.000030   0.000000  -0.000003   0.007160   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000139   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000614   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000  -0.000051   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000557   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000475   0.000000   0.000000
    28  H   -0.000001   0.000000   0.000000   0.001913  -0.000004   0.000000
    29  H    0.000000   0.000000   0.000000   0.000792   0.000000   0.000000
    30  H    0.000012   0.000001   0.000000   0.008097   0.000000   0.000000
    31  O    8.123990   0.263390   0.266351   0.107362   0.000039   0.000000
    32  H    0.263390   0.298270  -0.018261  -0.008825   0.000007   0.000000
    33  H    0.266351  -0.018261   0.297235  -0.007010   0.000001   0.000000
    34  Cu   0.107362  -0.008825  -0.007010  17.707063  -0.002076   0.000282
    35  C    0.000039   0.000007   0.000001  -0.002076   5.296997   0.378015
    36  H    0.000000   0.000000   0.000000   0.000282   0.378015   0.468713
    37  H    0.000000   0.000000   0.000000   0.003368   0.374591  -0.021636
    38  H    0.000000   0.000000   0.000000   0.000342   0.368383  -0.017291
    39  C   -0.000195  -0.000030  -0.000012   0.010578   0.319455  -0.033306
    40  H   -0.000863  -0.000185  -0.000055   0.021581  -0.037659   0.003205
    41  H   -0.000074   0.000007   0.000001   0.003952  -0.034211  -0.003293
    42  C    0.000198   0.000006  -0.000006   0.004955  -0.051738  -0.003998
    43  H   -0.000001  -0.000001   0.000000   0.000582  -0.000744   0.002702
    44  H   -0.000001   0.000000   0.000000   0.009228  -0.001251  -0.000380
    45  C   -0.001267   0.000806   0.000036  -0.043529   0.001509   0.000255
    46  O   -0.015141   0.004108   0.000544   0.152105   0.000210   0.000000
    47  N    0.000002  -0.000151  -0.000001   0.003459   0.000055   0.000004
    48  H   -0.000005   0.000008   0.000000   0.000535   0.000007   0.000000
    49  H    0.000000   0.000000   0.000000   0.000540  -0.000028   0.000002
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     3  C   -0.000003  -0.000001   0.000018  -0.000030   0.000000  -0.000003
     4  C   -0.000017  -0.000030   0.000211  -0.001153  -0.000009  -0.000112
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000001   0.000000  -0.000008   0.000001   0.000000   0.000009
     7  N   -0.000002   0.000000  -0.000171  -0.000396  -0.000001   0.000011
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    10  C    0.000000   0.000000  -0.000011  -0.000004   0.000000   0.000046
    11  C    0.000006   0.000000   0.000025  -0.000135   0.000000  -0.000182
    12  N    0.000000   0.000000   0.000002   0.000000   0.000000   0.000024
    13  C   -0.000001   0.000000   0.000069   0.000021  -0.000001  -0.000086
    14  N   -0.000001   0.000000   0.000163   0.000003  -0.000001  -0.002049
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.000015   0.000007  -0.000017   0.000882  -0.000002  -0.000013
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H   -0.000003   0.000000  -0.000002   0.000006   0.000000   0.000011
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    30  H    0.000000   0.000000  -0.000001  -0.000001   0.000000  -0.000044
    31  O    0.000000   0.000000  -0.000195  -0.000863  -0.000074   0.000198
    32  H    0.000000   0.000000  -0.000030  -0.000185   0.000007   0.000006
    33  H    0.000000   0.000000  -0.000012  -0.000055   0.000001  -0.000006
    34  Cu   0.003368   0.000342   0.010578   0.021581   0.003952   0.004955
    35  C    0.374591   0.368383   0.319455  -0.037659  -0.034211  -0.051738
    36  H   -0.021636  -0.017291  -0.033306   0.003205  -0.003293  -0.003998
    37  H    0.506006  -0.020653  -0.037708  -0.004154   0.003147  -0.004206
    38  H   -0.020653   0.460839  -0.024978  -0.002328  -0.001992   0.004018
    39  C   -0.037708  -0.024978   5.152184   0.365081   0.383265   0.283841
    40  H   -0.004154  -0.002328   0.365081   0.552068  -0.031212  -0.046054
    41  H    0.003147  -0.001992   0.383265  -0.031212   0.494449  -0.038998
    42  C   -0.004206   0.004018   0.283841  -0.046054  -0.038998   5.363692
    43  H   -0.000363   0.000048  -0.031149   0.003114  -0.003703   0.356181
    44  H    0.002934   0.000072  -0.033240  -0.004803   0.003199   0.361726
    45  C    0.000014  -0.000087  -0.039542   0.000080  -0.001339   0.287177
    46  O   -0.000002   0.000001  -0.001407  -0.000580  -0.000258  -0.055927
    47  N   -0.000005   0.000000  -0.006020   0.000316   0.000601  -0.032357
    48  H    0.000000   0.000000  -0.000152   0.000013  -0.000043   0.003556
    49  H    0.000000   0.000000  -0.000133   0.000010  -0.000013   0.001424
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000  -0.000001   0.000000  -0.000015   0.000000   0.000000
     4  C   -0.000002  -0.000023  -0.000162  -0.000238  -0.000001   0.000000
     5  N    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     6  C    0.000000  -0.000004  -0.000012   0.000340   0.000000   0.000000
     7  N    0.000000  -0.000023   0.000289  -0.003847  -0.000002   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000  -0.000002   0.000000  -0.000001   0.000000   0.000000
    10  C    0.000000  -0.000006  -0.000027  -0.000314  -0.000001   0.000000
    11  C   -0.000001   0.000050  -0.000023   0.001166   0.000011   0.000000
    12  N    0.000000  -0.000052  -0.000069   0.000038   0.000001   0.000000
    13  C   -0.000002  -0.000029   0.001767  -0.006974   0.000043  -0.000009
    14  N    0.000008   0.001115  -0.000527  -0.008886  -0.000067  -0.000003
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000012   0.000018   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000001  -0.000002   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000  -0.000022  -0.000002   0.000026   0.000000   0.000000
    29  H    0.000000   0.000000   0.000003   0.000002   0.000000   0.000000
    30  H   -0.000002   0.000011   0.000595   0.002364  -0.000169   0.000007
    31  O   -0.000001  -0.000001  -0.001267  -0.015141   0.000002  -0.000005
    32  H   -0.000001   0.000000   0.000806   0.004108  -0.000151   0.000008
    33  H    0.000000   0.000000   0.000036   0.000544  -0.000001   0.000000
    34  Cu   0.000582   0.009228  -0.043529   0.152105   0.003459   0.000535
    35  C   -0.000744  -0.001251   0.001509   0.000210   0.000055   0.000007
    36  H    0.002702  -0.000380   0.000255   0.000000   0.000004   0.000000
    37  H   -0.000363   0.002934   0.000014  -0.000002  -0.000005   0.000000
    38  H    0.000048   0.000072  -0.000087   0.000001   0.000000   0.000000
    39  C   -0.031149  -0.033240  -0.039542  -0.001407  -0.006020  -0.000152
    40  H    0.003114  -0.004803   0.000080  -0.000580   0.000316   0.000013
    41  H   -0.003703   0.003199  -0.001339  -0.000258   0.000601  -0.000043
    42  C    0.356181   0.361726   0.287177  -0.055927  -0.032357   0.003556
    43  H    0.479416  -0.022545  -0.030395   0.002497   0.003746   0.000236
    44  H   -0.022545   0.477334  -0.033640  -0.002209  -0.000731  -0.000151
    45  C   -0.030395  -0.033640   4.686025   0.435223   0.371972  -0.021595
    46  O    0.002497  -0.002209   0.435223   8.024382  -0.087283   0.001533
    47  N    0.003746  -0.000731   0.371972  -0.087283   6.695385   0.312273
    48  H    0.000236  -0.000151  -0.021595   0.001533   0.312273   0.342550
    49  H    0.001618   0.000206  -0.025196   0.002465   0.317386  -0.014757
              49
     1  C    0.000000
     2  C    0.000000
     3  C    0.000000
     4  C    0.000000
     5  N    0.000000
     6  C    0.000000
     7  N    0.000000
     8  C    0.000000
     9  C    0.000000
    10  C    0.000000
    11  C    0.000000
    12  N    0.000000
    13  C    0.000016
    14  N    0.000000
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H   -0.000002
    31  O    0.000000
    32  H    0.000000
    33  H    0.000000
    34  Cu   0.000540
    35  C   -0.000028
    36  H    0.000002
    37  H    0.000000
    38  H    0.000000
    39  C   -0.000133
    40  H    0.000010
    41  H   -0.000013
    42  C    0.001424
    43  H    0.001618
    44  H    0.000206
    45  C   -0.025196
    46  O    0.002465
    47  N    0.317386
    48  H   -0.014757
    49  H    0.337557
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000175  -0.000005  -0.000055  -0.000009  -0.000004   0.000001
     2  C   -0.000005   0.000969  -0.000327  -0.000190   0.000125  -0.000016
     3  C   -0.000055  -0.000327   0.009269   0.000778  -0.000390   0.000242
     4  C   -0.000009  -0.000190   0.000778   0.001281   0.000445   0.001229
     5  N   -0.000004   0.000125  -0.000390   0.000445   0.002127   0.002550
     6  C    0.000001  -0.000016   0.000242   0.001229   0.002550  -0.014134
     7  N   -0.000024   0.000211  -0.003455  -0.006947  -0.001961  -0.000419
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000003  -0.000003  -0.000003   0.000002
    11  C    0.000000   0.000000   0.000005   0.000005   0.000004  -0.000024
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    13  C    0.000000   0.000000  -0.000001   0.000003  -0.000001  -0.000004
    14  N    0.000000   0.000001  -0.000072   0.000227  -0.000017  -0.000199
    15  H    0.000005  -0.000011   0.000017   0.000000  -0.000003   0.000001
    16  H    0.000044  -0.000025   0.000005   0.000000   0.000000   0.000000
    17  H   -0.000014   0.000006   0.000007  -0.000001   0.000001  -0.000001
    18  H   -0.000021   0.000092  -0.000079   0.000009   0.000011  -0.000003
    19  H    0.000063  -0.000014  -0.000098   0.000019  -0.000011   0.000001
    20  H   -0.000002   0.000015  -0.000224   0.000728   0.000007  -0.000036
    21  H   -0.000034   0.000075   0.000004  -0.000143  -0.001209   0.000050
    22  H    0.000000   0.000002  -0.000049  -0.000082  -0.000444   0.000403
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000  -0.000001   0.000014   0.000001   0.000008   0.000008
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000000  -0.000082   0.000880  -0.000001  -0.000135
    32  H    0.000000   0.000000   0.000001  -0.000023   0.000000   0.000004
    33  H    0.000000   0.000000   0.000031  -0.000175   0.000002   0.000005
    34  Cu   0.000014  -0.000043   0.000083   0.000391  -0.000044   0.001034
    35  C    0.000000   0.000000   0.000000   0.000005   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    39  C    0.000000   0.000000  -0.000002   0.000014   0.000000   0.000000
    40  H    0.000000   0.000000  -0.000002   0.000021   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000   0.000014   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000001
    46  O    0.000000   0.000000   0.000003  -0.000077   0.000000   0.000012
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
               7          8          9         10         11         12
     1  C   -0.000024   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000211   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.003455   0.000000   0.000000  -0.000003   0.000005   0.000000
     4  C   -0.006947   0.000000   0.000000  -0.000003   0.000005   0.000000
     5  N   -0.001961   0.000000   0.000000  -0.000003   0.000004   0.000000
     6  C   -0.000419   0.000000   0.000000   0.000002  -0.000024   0.000001
     7  N    0.192056   0.000000   0.000000  -0.000237   0.000223  -0.000003
     8  C    0.000000   0.000233   0.000015  -0.000079  -0.000028  -0.000016
     9  C    0.000000   0.000015   0.000520  -0.000317   0.000044   0.000146
    10  C   -0.000237  -0.000079  -0.000317   0.010613   0.001369   0.000240
    11  C    0.000223  -0.000028   0.000044   0.001369  -0.007043   0.000074
    12  N   -0.000003  -0.000016   0.000146   0.000240   0.000074   0.004485
    13  C    0.000011   0.000002  -0.000010  -0.000505   0.001430   0.001195
    14  N   -0.016600  -0.000037   0.000109  -0.004762  -0.001293  -0.002284
    15  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000013   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000019   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.000145   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000462   0.000000   0.000000   0.000000  -0.000001   0.000000
    22  H   -0.000279   0.000000   0.000000   0.000024  -0.000012   0.000000
    23  H    0.000000  -0.000014   0.000002   0.000007   0.000001   0.000003
    24  H    0.000000   0.000003  -0.000012   0.000016  -0.000004  -0.000005
    25  H    0.000000   0.000037  -0.000012   0.000008   0.000002   0.000000
    26  H    0.000000  -0.000028   0.000046  -0.000042   0.000024   0.000010
    27  H    0.000000   0.000081   0.000001  -0.000115  -0.000037  -0.000025
    28  H    0.000228  -0.000004   0.000031  -0.000745   0.000581   0.000013
    29  H    0.000000  -0.000060   0.000042  -0.000128   0.000021  -0.001596
    30  H    0.000005   0.000000   0.000000  -0.000037  -0.000051  -0.000269
    31  O   -0.009261   0.000000   0.000000   0.000002   0.000013   0.000000
    32  H    0.000127   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000689   0.000000   0.000000   0.000000  -0.000001   0.000000
    34  Cu  -0.037092   0.000017  -0.000018  -0.000312   0.001138   0.000071
    35  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C   -0.000017   0.000000   0.000000  -0.000001  -0.000002   0.000000
    40  H   -0.000049   0.000000   0.000000   0.000000   0.000001   0.000000
    41  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C   -0.000051   0.000000   0.000000   0.000008   0.000013   0.000001
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000005   0.000000   0.000000  -0.000005  -0.000003   0.000000
    45  C    0.000084   0.000000   0.000000  -0.000008  -0.000003  -0.000007
    46  O    0.001583   0.000000   0.000000  -0.000037  -0.000155  -0.000018
    47  N    0.000001   0.000000   0.000000   0.000000  -0.000001   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000005   0.000044  -0.000014  -0.000021
     2  C    0.000000   0.000001  -0.000011  -0.000025   0.000006   0.000092
     3  C   -0.000001  -0.000072   0.000017   0.000005   0.000007  -0.000079
     4  C    0.000003   0.000227   0.000000   0.000000  -0.000001   0.000009
     5  N   -0.000001  -0.000017  -0.000003   0.000000   0.000001   0.000011
     6  C   -0.000004  -0.000199   0.000001   0.000000  -0.000001  -0.000003
     7  N    0.000011  -0.016600  -0.000003   0.000000   0.000001   0.000013
     8  C    0.000002  -0.000037   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000010   0.000109   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000505  -0.004762   0.000000   0.000000   0.000000   0.000000
    11  C    0.001430  -0.001293   0.000000   0.000000   0.000000   0.000000
    12  N    0.001195  -0.002284   0.000000   0.000000   0.000000   0.000000
    13  C   -0.008767  -0.004944   0.000000   0.000000   0.000000   0.000000
    14  N   -0.004944   0.217500   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.000028  -0.000015  -0.000004  -0.000006
    16  H    0.000000   0.000000  -0.000015   0.000115   0.000007   0.000009
    17  H    0.000000   0.000000  -0.000004   0.000007  -0.000012   0.000001
    18  H    0.000000   0.000000  -0.000006   0.000009   0.000001   0.000139
    19  H    0.000000   0.000000   0.000004  -0.000016  -0.000003  -0.000071
    20  H    0.000000   0.000003   0.000000   0.000000   0.000000   0.000005
    21  H    0.000000   0.000001  -0.000001   0.000001   0.000004   0.000003
    22  H    0.000000   0.000167   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000001  -0.000003   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000001   0.000010   0.000000   0.000000   0.000000   0.000000
    27  H    0.000004  -0.000023   0.000000   0.000000   0.000000   0.000000
    28  H   -0.000055  -0.000240   0.000000   0.000000   0.000000   0.000000
    29  H    0.000185   0.000502   0.000000   0.000000   0.000000   0.000000
    30  H    0.000963  -0.000284   0.000000   0.000000   0.000000   0.000000
    31  O   -0.000035   0.001429   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002  -0.000036   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001  -0.000026   0.000000   0.000000   0.000000   0.000000
    34  Cu   0.001564  -0.046488   0.000005  -0.000003  -0.000001  -0.000019
    35  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000  -0.000017   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000013   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    42  C   -0.000008   0.000259   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    44  H   -0.000007  -0.000081   0.000000   0.000000   0.000000   0.000000
    45  C    0.000036  -0.000298   0.000000   0.000000   0.000000   0.000000
    46  O    0.000629  -0.010443   0.000000   0.000000   0.000000   0.000000
    47  N    0.000010  -0.000038   0.000000   0.000000   0.000000   0.000000
    48  H    0.000002  -0.000001   0.000000   0.000000   0.000000   0.000000
    49  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
              19         20         21         22         23         24
     1  C    0.000063  -0.000002  -0.000034   0.000000   0.000000   0.000000
     2  C   -0.000014   0.000015   0.000075   0.000002   0.000000   0.000000
     3  C   -0.000098  -0.000224   0.000004  -0.000049   0.000000   0.000000
     4  C    0.000019   0.000728  -0.000143  -0.000082   0.000000   0.000000
     5  N   -0.000011   0.000007  -0.001209  -0.000444   0.000000   0.000000
     6  C    0.000001  -0.000036   0.000050   0.000403   0.000000   0.000000
     7  N   -0.000019  -0.000145   0.000462  -0.000279   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000  -0.000014   0.000003
     9  C    0.000000   0.000000   0.000000   0.000000   0.000002  -0.000012
    10  C    0.000000   0.000000   0.000000   0.000024   0.000007   0.000016
    11  C    0.000000   0.000000  -0.000001  -0.000012   0.000001  -0.000004
    12  N    0.000000   0.000000   0.000000   0.000000   0.000003  -0.000005
    13  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000001
    14  N    0.000000   0.000003   0.000001   0.000167   0.000000  -0.000003
    15  H    0.000004   0.000000  -0.000001   0.000000   0.000000   0.000000
    16  H   -0.000016   0.000000   0.000001   0.000000   0.000000   0.000000
    17  H   -0.000003   0.000000   0.000004   0.000000   0.000000   0.000000
    18  H   -0.000071   0.000005   0.000003   0.000000   0.000000   0.000000
    19  H    0.000601   0.000000  -0.000055   0.000000   0.000000   0.000000
    20  H    0.000000   0.000367   0.000000   0.000000   0.000000   0.000000
    21  H   -0.000055   0.000000   0.001844   0.000106   0.000000   0.000000
    22  H    0.000000   0.000000   0.000106   0.001389   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000018  -0.000003
    24  H    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000030
    25  H    0.000000   0.000000   0.000000   0.000000   0.000009  -0.000014
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000004
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000004
    28  H    0.000000   0.000000  -0.000001  -0.000010   0.000000  -0.000001
    29  H    0.000000   0.000000   0.000000   0.000000   0.000004  -0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000015   0.000000   0.000011   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000  -0.000004   0.000000  -0.000002   0.000000   0.000000
    34  Cu   0.000024  -0.000052  -0.000067   0.000231  -0.000001   0.000005
    35  C    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000003   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000006   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  C    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000001   0.000000  -0.000001   0.000000   0.000000
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000014   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000008   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000008   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000228   0.000000   0.000005
     8  C    0.000037  -0.000028   0.000081  -0.000004  -0.000060   0.000000
     9  C   -0.000012   0.000046   0.000001   0.000031   0.000042   0.000000
    10  C    0.000008  -0.000042  -0.000115  -0.000745  -0.000128  -0.000037
    11  C    0.000002   0.000024  -0.000037   0.000581   0.000021  -0.000051
    12  N    0.000000   0.000010  -0.000025   0.000013  -0.001596  -0.000269
    13  C    0.000000  -0.000001   0.000004  -0.000055   0.000185   0.000963
    14  N    0.000000   0.000010  -0.000023  -0.000240   0.000502  -0.000284
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000010   0.000000   0.000000
    23  H    0.000009   0.000000  -0.000002   0.000000   0.000004   0.000000
    24  H   -0.000014  -0.000004   0.000004  -0.000001  -0.000002   0.000000
    25  H    0.000076   0.000007  -0.000015   0.000000   0.000001   0.000000
    26  H    0.000007   0.000092  -0.000050   0.000013   0.000002   0.000000
    27  H   -0.000015  -0.000050   0.000602  -0.000003  -0.000051   0.000000
    28  H    0.000000   0.000013  -0.000003   0.001004   0.000002   0.000001
    29  H    0.000001   0.000002  -0.000051   0.000002   0.002696   0.000055
    30  H    0.000000   0.000000   0.000000   0.000001   0.000055   0.000715
    31  O    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  Cu  -0.000002  -0.000008   0.000024   0.000187  -0.000104  -0.000014
    35  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    45  C    0.000000   0.000000   0.000000   0.000001   0.000001  -0.000002
    46  O    0.000000   0.000000   0.000000   0.000004   0.000001   0.000034
    47  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000014   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000043   0.000000   0.000000
     3  C   -0.000082   0.000001   0.000031   0.000083   0.000000   0.000000
     4  C    0.000880  -0.000023  -0.000175   0.000391   0.000005   0.000000
     5  N   -0.000001   0.000000   0.000002  -0.000044   0.000000   0.000000
     6  C   -0.000135   0.000004   0.000005   0.001034   0.000000   0.000000
     7  N   -0.009261   0.000127   0.000689  -0.037092  -0.000002   0.000000
     8  C    0.000000   0.000000   0.000000   0.000017   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000018   0.000000   0.000000
    10  C    0.000002   0.000000   0.000000  -0.000312   0.000000   0.000000
    11  C    0.000013   0.000000  -0.000001   0.001138   0.000000   0.000000
    12  N    0.000000   0.000000   0.000000   0.000071   0.000000   0.000000
    13  C   -0.000035   0.000002   0.000001   0.001564   0.000000   0.000000
    14  N    0.001429  -0.000036  -0.000026  -0.046488   0.000001   0.000000
    15  H    0.000000   0.000000   0.000000   0.000005   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000  -0.000019   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000024   0.000000   0.000000
    20  H    0.000015   0.000000  -0.000004  -0.000052  -0.000001   0.000000
    21  H    0.000000   0.000000   0.000000  -0.000067   0.000000   0.000000
    22  H    0.000011   0.000000  -0.000002   0.000231   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000005   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000  -0.000008   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000024   0.000000   0.000000
    28  H   -0.000001   0.000000   0.000000   0.000187   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000  -0.000104   0.000000   0.000000
    30  H   -0.000001   0.000000   0.000000  -0.000014   0.000000   0.000000
    31  O    0.077660  -0.001390  -0.001727  -0.024882   0.000001   0.000000
    32  H   -0.001390   0.001395   0.000475   0.001017   0.000000   0.000000
    33  H   -0.001727   0.000475   0.001394   0.001012   0.000000   0.000000
    34  Cu  -0.024882   0.001017   0.001012   0.758144  -0.000034   0.000005
    35  C    0.000001   0.000000   0.000000  -0.000034  -0.000073   0.000039
    36  H    0.000000   0.000000   0.000000   0.000005   0.000039   0.000019
    37  H    0.000000   0.000000   0.000000   0.000002  -0.000012  -0.000002
    38  H    0.000000   0.000000   0.000000   0.000008  -0.000016  -0.000018
    39  C    0.000045  -0.000010  -0.000003   0.000346   0.000109  -0.000017
    40  H    0.000043  -0.000004  -0.000001  -0.000310  -0.000018   0.000003
    41  H   -0.000002   0.000001   0.000000   0.000008  -0.000041  -0.000002
    42  C    0.000031  -0.000006   0.000000  -0.000044   0.000017  -0.000010
    43  H    0.000000   0.000000   0.000000  -0.000026   0.000022   0.000001
    44  H   -0.000001   0.000000   0.000000   0.000066  -0.000007  -0.000002
    45  C   -0.000082  -0.000036   0.000003   0.000667   0.000033   0.000002
    46  O   -0.003973   0.000112   0.000040  -0.023283  -0.000005   0.000000
    47  N   -0.000015   0.000018   0.000000  -0.000182  -0.000002   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000016   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000040   0.000001   0.000000
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000  -0.000002  -0.000002   0.000000   0.000000
     4  C   -0.000001  -0.000002   0.000014   0.000021  -0.000001   0.000014
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
     7  N    0.000000   0.000000  -0.000017  -0.000049   0.000001  -0.000051
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000008
    11  C    0.000000   0.000000  -0.000002   0.000001   0.000000   0.000013
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000008
    14  N    0.000000   0.000000  -0.000017   0.000013  -0.000001   0.000259
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000003   0.000006   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000001   0.000000   0.000000  -0.000002
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    31  O    0.000000   0.000000   0.000045   0.000043  -0.000002   0.000031
    32  H    0.000000   0.000000  -0.000010  -0.000004   0.000001  -0.000006
    33  H    0.000000   0.000000  -0.000003  -0.000001   0.000000   0.000000
    34  Cu   0.000002   0.000008   0.000346  -0.000310   0.000008  -0.000044
    35  C   -0.000012  -0.000016   0.000109  -0.000018  -0.000041   0.000017
    36  H   -0.000002  -0.000018  -0.000017   0.000003  -0.000002  -0.000010
    37  H   -0.000003   0.000008   0.000012  -0.000005   0.000000   0.000001
    38  H    0.000008   0.000130  -0.000021  -0.000006   0.000009  -0.000002
    39  C    0.000012  -0.000021  -0.000754   0.000166   0.000127  -0.000020
    40  H   -0.000005  -0.000006   0.000166   0.000117  -0.000034   0.000035
    41  H    0.000000   0.000009   0.000127  -0.000034   0.000029  -0.000029
    42  C    0.000001  -0.000002  -0.000020   0.000035  -0.000029  -0.000713
    43  H    0.000001   0.000000  -0.000020   0.000000   0.000003   0.000528
    44  H    0.000001   0.000000   0.000025   0.000000   0.000003  -0.000247
    45  C    0.000001  -0.000001  -0.000242   0.000061  -0.000064   0.002330
    46  O    0.000000   0.000000   0.000156  -0.000092   0.000012  -0.000783
    47  N    0.000000   0.000000   0.000108  -0.000005   0.000025  -0.000288
    48  H    0.000000   0.000000   0.000001   0.000000   0.000000  -0.000035
    49  H    0.000000   0.000000  -0.000020   0.000000  -0.000004   0.000005
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000003   0.000000   0.000000
     4  C    0.000000  -0.000001  -0.000001  -0.000077   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000001   0.000012   0.000000   0.000000
     7  N    0.000000   0.000005   0.000084   0.001583   0.000001   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000  -0.000005  -0.000008  -0.000037   0.000000   0.000000
    11  C    0.000000  -0.000003  -0.000003  -0.000155  -0.000001   0.000000
    12  N    0.000000   0.000000  -0.000007  -0.000018   0.000000   0.000000
    13  C    0.000000  -0.000007   0.000036   0.000629   0.000010   0.000002
    14  N   -0.000001  -0.000081  -0.000298  -0.010443  -0.000038  -0.000001
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000  -0.000001  -0.000001   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000001   0.000001   0.000004   0.000000   0.000000
    29  H    0.000000   0.000000   0.000001   0.000001   0.000000   0.000000
    30  H    0.000000   0.000000  -0.000002   0.000034   0.000002   0.000000
    31  O    0.000000  -0.000001  -0.000082  -0.003973  -0.000015   0.000000
    32  H    0.000000   0.000000  -0.000036   0.000112   0.000018   0.000000
    33  H    0.000000   0.000000   0.000003   0.000040   0.000000   0.000000
    34  Cu  -0.000026   0.000066   0.000667  -0.023283  -0.000182  -0.000016
    35  C    0.000022  -0.000007   0.000033  -0.000005  -0.000002   0.000000
    36  H    0.000001  -0.000002   0.000002   0.000000   0.000000   0.000000
    37  H    0.000001   0.000001   0.000001   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    39  C   -0.000020   0.000025  -0.000242   0.000156   0.000108   0.000001
    40  H    0.000000   0.000000   0.000061  -0.000092  -0.000005   0.000000
    41  H    0.000003   0.000003  -0.000064   0.000012   0.000025   0.000000
    42  C    0.000528  -0.000247   0.002330  -0.000783  -0.000288  -0.000035
    43  H   -0.000699   0.000053  -0.000169  -0.000010   0.000000   0.000002
    44  H    0.000053  -0.000148  -0.000004   0.000139   0.000036   0.000000
    45  C   -0.000169  -0.000004   0.002328  -0.003359  -0.003251  -0.000159
    46  O   -0.000010   0.000139  -0.003359   0.110616  -0.001144  -0.000282
    47  N    0.000000   0.000036  -0.003251  -0.001144   0.008847   0.000408
    48  H    0.000002   0.000000  -0.000159  -0.000282   0.000408  -0.000164
    49  H   -0.000010  -0.000006   0.000825   0.000127  -0.001525  -0.000120
              49
     1  C    0.000000
     2  C    0.000000
     3  C    0.000000
     4  C    0.000000
     5  N    0.000000
     6  C    0.000000
     7  N    0.000000
     8  C    0.000000
     9  C    0.000000
    10  C    0.000000
    11  C    0.000000
    12  N    0.000000
    13  C   -0.000001
    14  N    0.000001
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H    0.000000
    31  O    0.000000
    32  H    0.000000
    33  H    0.000000
    34  Cu   0.000040
    35  C    0.000001
    36  H    0.000000
    37  H    0.000000
    38  H    0.000000
    39  C   -0.000020
    40  H    0.000000
    41  H   -0.000004
    42  C    0.000005
    43  H   -0.000010
    44  H   -0.000006
    45  C    0.000825
    46  O    0.000127
    47  N   -0.001525
    48  H   -0.000120
    49  H    0.002315
 Mulliken charges and spin densities:
               1          2
     1  C   -0.599118   0.000135
     2  C   -0.451790   0.000864
     3  C    0.386708   0.005621
     4  C   -0.304678  -0.001607
     5  N   -0.382903   0.001191
     6  C   -0.056436  -0.009430
     7  N   -0.317940   0.119138
     8  C   -0.598288   0.000123
     9  C   -0.453296   0.000588
    10  C    0.387514   0.004953
    11  C   -0.316843  -0.003711
    12  N   -0.387793   0.002016
    13  C   -0.033045  -0.008300
    14  N   -0.311585   0.132037
    15  H    0.210563   0.000017
    16  H    0.253898   0.000123
    17  H    0.200492  -0.000010
    18  H    0.236732   0.000083
    19  H    0.229591   0.000423
    20  H    0.283348   0.000683
    21  H    0.372615   0.001038
    22  H    0.295744   0.001454
    23  H    0.197546  -0.000012
    24  H    0.209138   0.000012
    25  H    0.253321   0.000098
    26  H    0.232651   0.000070
    27  H    0.233749   0.000396
    28  H    0.291225   0.001034
    29  H    0.371799   0.001571
    30  H    0.292766   0.001116
    31  O   -0.723365   0.038542
    32  H    0.459874   0.001646
    33  H    0.457303   0.001711
    34  Cu   0.735170   0.633060
    35  C   -0.611742   0.000017
    36  H    0.226728   0.000020
    37  H    0.198705   0.000004
    38  H    0.233649   0.000091
    39  C   -0.306810  -0.000035
    40  H    0.183230  -0.000061
    41  H    0.226530   0.000041
    42  C   -0.431102   0.001000
    43  H    0.238762  -0.000325
    44  H    0.243239  -0.000181
    45  C    0.411649  -0.001312
    46  O   -0.443940   0.069805
    47  N   -0.578465   0.003003
    48  H    0.375997  -0.000365
    49  H    0.378903   0.001626
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.065837   0.000264
     2  C    0.014533   0.001370
     3  C    0.386708   0.005621
     4  C   -0.021330  -0.000924
     5  N   -0.010289   0.002228
     6  C    0.239308  -0.007976
     7  N   -0.317940   0.119138
     8  C    0.061717   0.000222
     9  C    0.013104   0.001054
    10  C    0.387514   0.004953
    11  C   -0.025618  -0.002677
    12  N   -0.015994   0.003587
    13  C    0.259721  -0.007184
    14  N   -0.311585   0.132037
    31  O    0.193813   0.041899
    34  Cu   0.735170   0.633060
    35  C    0.047340   0.000131
    39  C    0.102951  -0.000055
    42  C    0.050898   0.000494
    45  C    0.411649  -0.001312
    46  O   -0.443940   0.069805
    47  N    0.176434   0.004265
 Electronic spatial extent (au):  <R**2>=           9158.1318
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.6598    Y=              0.4589    Z=             -3.2020  Tot=              4.8844
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -22.4627   YY=            -60.1123   ZZ=           -108.5318
   XY=             -3.0704   XZ=             -2.7244   YZ=             -4.7206
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             41.2396   YY=              3.5900   ZZ=            -44.8295
   XY=             -3.0704   XZ=             -2.7244   YZ=             -4.7206
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -85.7726  YYY=           -116.0640  ZZZ=            -66.4423  XYY=            -61.1207
  XXY=            103.6394  XXZ=            -34.7937  XZZ=            -24.4430  YZZ=             46.1562
  YYZ=            -10.1709  XYZ=             -4.4138
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2888.8994 YYYY=          -3507.6335 ZZZZ=          -1318.9139 XXXY=           -180.8015
 XXXZ=             27.0321 YYYX=             91.5634 YYYZ=           -219.1234 ZZZX=             18.2551
 ZZZY=            -94.7991 XXYY=          -1361.0543 XXZZ=           -965.8136 YYZZ=           -829.5211
 XXYZ=             97.7161 YYXZ=             65.0837 ZZXY=            -71.3998
 N-N= 2.163112647951D+03 E-N=-7.028109075900D+03  KE= 1.094595556162D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00005       0.06092       0.02174       0.02032
     2  C(13)              0.00031       0.34756       0.12402       0.11593
     3  C(13)              0.00441       4.96084       1.77015       1.65476
     4  C(13)              0.00335       3.76119       1.34209       1.25460
     5  N(14)              0.00587       1.89723       0.67698       0.63285
     6  C(13)              0.00207       2.32439       0.82940       0.77533
     7  N(14)              0.14737      47.61578      16.99049      15.88291
     8  C(13)              0.00006       0.06823       0.02434       0.02276
     9  C(13)              0.00019       0.21629       0.07718       0.07215
    10  C(13)              0.00385       4.32444       1.54307       1.44248
    11  C(13)             -0.00034      -0.38130      -0.13606      -0.12719
    12  N(14)              0.00846       2.73199       0.97484       0.91129
    13  C(13)              0.00772       8.68097       3.09759       2.89566
    14  N(14)              0.16931      54.70423      19.51983      18.24737
    15  H(1)               0.00001       0.02333       0.00832       0.00778
    16  H(1)               0.00007       0.29945       0.10685       0.09988
    17  H(1)              -0.00001      -0.02440      -0.00871      -0.00814
    18  H(1)               0.00005       0.23194       0.08276       0.07737
    19  H(1)               0.00020       0.88226       0.31481       0.29429
    20  H(1)               0.00047       2.12097       0.75681       0.70748
    21  H(1)               0.00039       1.73377       0.61865       0.57832
    22  H(1)               0.00051       2.29034       0.81725       0.76397
    23  H(1)               0.00000      -0.01855      -0.00662      -0.00619
    24  H(1)               0.00000       0.00963       0.00344       0.00321
    25  H(1)               0.00006       0.24853       0.08868       0.08290
    26  H(1)               0.00004       0.18537       0.06614       0.06183
    27  H(1)               0.00018       0.78680       0.28075       0.26245
    28  H(1)               0.00040       1.79753       0.64140       0.59959
    29  H(1)               0.00061       2.74498       0.97948       0.91563
    30  H(1)               0.00057       2.54237       0.90718       0.84804
    31  O(17)              0.11646     -70.59970     -25.19173     -23.54953
    32  H(1)               0.00127       5.69725       2.03292       1.90040
    33  H(1)               0.00094       4.22103       1.50617       1.40798
    34  Cu(63)             0.00000      -0.00032      -0.00011      -0.00011
    35  C(13)              0.00002       0.02465       0.00879       0.00822
    36  H(1)               0.00001       0.05487       0.01958       0.01830
    37  H(1)               0.00000      -0.00347      -0.00124      -0.00116
    38  H(1)               0.00004       0.16376       0.05843       0.05463
    39  C(13)             -0.00030      -0.34253      -0.12222      -0.11425
    40  H(1)               0.00001       0.02596       0.00926       0.00866
    41  H(1)               0.00002       0.11002       0.03926       0.03670
    42  C(13)              0.00004       0.04313       0.01539       0.01439
    43  H(1)              -0.00010      -0.44714      -0.15955      -0.14915
    44  H(1)              -0.00013      -0.55955      -0.19966      -0.18665
    45  C(13)              0.00512       5.75538       2.05366       1.91979
    46  O(17)              0.09229     -55.94817     -19.96370     -18.66230
    47  N(14)              0.00875       2.82782       1.00904       0.94326
    48  H(1)              -0.00007      -0.29130      -0.10394      -0.09717
    49  H(1)               0.00069       3.06552       1.09385       1.02255
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000880     -0.000756     -0.000124
     2   Atom        0.003300     -0.001613     -0.001687
     3   Atom        0.010139     -0.005146     -0.004993
     4   Atom        0.010658     -0.002927     -0.007731
     5   Atom        0.013981     -0.005870     -0.008111
     6   Atom        0.012500     -0.000202     -0.012298
     7   Atom        0.226856     -0.118597     -0.108260
     8   Atom       -0.000549      0.001203     -0.000655
     9   Atom       -0.001707      0.002502     -0.000795
    10   Atom       -0.004221      0.007316     -0.003095
    11   Atom       -0.004687      0.007039     -0.002353
    12   Atom       -0.007610      0.015834     -0.008224
    13   Atom        0.000935      0.012196     -0.013131
    14   Atom       -0.128981      0.232147     -0.103166
    15   Atom        0.000583     -0.000711      0.000128
    16   Atom        0.000529     -0.000366     -0.000163
    17   Atom        0.000859     -0.000549     -0.000310
    18   Atom        0.000808     -0.000078     -0.000730
    19   Atom        0.001218     -0.000648     -0.000571
    20   Atom        0.000132      0.001464     -0.001596
    21   Atom        0.002372     -0.001028     -0.001344
    22   Atom        0.002979     -0.000226     -0.002753
    23   Atom       -0.000537      0.001086     -0.000549
    24   Atom       -0.000344      0.001001     -0.000657
    25   Atom       -0.000325      0.000629     -0.000304
    26   Atom       -0.000616      0.000625     -0.000010
    27   Atom       -0.000615      0.000817     -0.000202
    28   Atom       -0.000853     -0.000143      0.000996
    29   Atom       -0.000810      0.002287     -0.001477
    30   Atom        0.001063      0.002796     -0.003858
    31   Atom       -0.084713      0.060121      0.024592
    32   Atom        0.000749      0.003320     -0.004069
    33   Atom       -0.000341      0.002543     -0.002202
    34   Atom        1.785591      0.778306     -2.563897
    35   Atom       -0.000952     -0.000386      0.001339
    36   Atom       -0.000551     -0.000327      0.000878
    37   Atom       -0.001235     -0.000895      0.002130
    38   Atom       -0.000897      0.000098      0.000799
    39   Atom       -0.001051     -0.000151      0.001202
    40   Atom       -0.004352      0.002079      0.002272
    41   Atom       -0.000777      0.000954     -0.000177
    42   Atom       -0.000108     -0.003578      0.003686
    43   Atom        0.000521     -0.001377      0.000856
    44   Atom       -0.000880     -0.003393      0.004273
    45   Atom        0.009680     -0.012149      0.002469
    46   Atom        0.210114     -0.109142     -0.100972
    47   Atom        0.015639     -0.009178     -0.006461
    48   Atom        0.003853     -0.002256     -0.001597
    49   Atom        0.001993     -0.001301     -0.000693
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000187      0.001015      0.000047
     2   Atom        0.001267      0.001418      0.000345
     3   Atom       -0.000199      0.001993     -0.000559
     4   Atom        0.011636      0.010607      0.009031
     5   Atom       -0.000505      0.003085      0.004005
     6   Atom       -0.009766     -0.004040      0.010654
     7   Atom        0.035984      0.033029     -0.012247
     8   Atom       -0.000575      0.000077     -0.000333
     9   Atom       -0.000352      0.000229     -0.002051
    10   Atom        0.001253     -0.001104     -0.004053
    11   Atom       -0.006168      0.008993     -0.012491
    12   Atom        0.002971      0.004062     -0.007693
    13   Atom        0.016144      0.011869      0.000573
    14   Atom        0.024805     -0.023958     -0.087612
    15   Atom        0.000236      0.000990      0.000147
    16   Atom        0.000215      0.000482      0.000092
    17   Atom       -0.000101      0.000662     -0.000069
    18   Atom        0.001026      0.000633      0.000457
    19   Atom        0.000526      0.000074      0.000048
    20   Atom        0.004584      0.003519      0.004599
    21   Atom       -0.000827     -0.000404      0.000322
    22   Atom       -0.004884     -0.003591      0.002488
    23   Atom       -0.000170      0.000023     -0.000113
    24   Atom       -0.000689      0.000047     -0.000225
    25   Atom       -0.000276      0.000077     -0.000314
    26   Atom       -0.000522      0.000533     -0.001134
    27   Atom        0.000058     -0.000112     -0.000946
    28   Atom       -0.002993      0.004429     -0.005023
    29   Atom        0.001427      0.000244     -0.000227
    30   Atom        0.006030      0.002703      0.002503
    31   Atom       -0.013920      0.013212     -0.125266
    32   Atom       -0.007312      0.004679     -0.010253
    33   Atom        0.006304     -0.005793     -0.010706
    34   Atom       -0.114367     -0.232084     -1.838120
    35   Atom       -0.000260     -0.000492      0.001556
    36   Atom       -0.000310     -0.000591      0.000866
    37   Atom       -0.000104     -0.000288      0.001167
    38   Atom       -0.000095     -0.000133      0.001336
    39   Atom       -0.001313     -0.001682      0.003186
    40   Atom       -0.001721     -0.001732      0.007407
    41   Atom       -0.001506     -0.001208      0.002097
    42   Atom       -0.001260     -0.003157      0.002345
    43   Atom       -0.000690     -0.002098      0.000724
    44   Atom       -0.000365     -0.004416      0.000140
    45   Atom       -0.002019     -0.012432      0.002097
    46   Atom       -0.101205      0.135937     -0.044793
    47   Atom        0.005802     -0.002965      0.000253
    48   Atom       -0.000567      0.000947      0.000194
    49   Atom       -0.000756     -0.001341      0.000493
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.110    -0.039    -0.037 -0.3963  0.7527  0.5257
     1 C(13)  Bbb    -0.0007    -0.094    -0.034    -0.031 -0.3522 -0.6534  0.6701
              Bcc     0.0015     0.205     0.073     0.068  0.8479  0.0804  0.5241
 
              Baa    -0.0021    -0.277    -0.099    -0.092 -0.2409 -0.0645  0.9684
     2 C(13)  Bbb    -0.0019    -0.258    -0.092    -0.086 -0.2373  0.9714  0.0056
              Bcc     0.0040     0.535     0.191     0.178  0.9411  0.2285  0.2493
 
              Baa    -0.0057    -0.769    -0.274    -0.257 -0.0839  0.6728  0.7350
     3 C(13)  Bbb    -0.0047    -0.627    -0.224    -0.209  0.0995  0.7396 -0.6657
              Bcc     0.0104     1.396     0.498     0.466  0.9915 -0.0173  0.1290
 
              Baa    -0.0148    -1.988    -0.709    -0.663 -0.1052 -0.5343  0.8387
     4 C(13)  Bbb    -0.0086    -1.152    -0.411    -0.384 -0.6206  0.6943  0.3644
              Bcc     0.0234     3.140     1.121     1.047  0.7770  0.4822  0.4046
 
              Baa    -0.0115    -0.442    -0.158    -0.147 -0.1091 -0.5860  0.8030
     5 N(14)  Bbb    -0.0030    -0.114    -0.041    -0.038 -0.0815  0.8103  0.5803
              Bcc     0.0144     0.556     0.198     0.185  0.9907  0.0022  0.1361
 
              Baa    -0.0186    -2.493    -0.889    -0.832 -0.0533 -0.5219  0.8513
     6 C(13)  Bbb    -0.0017    -0.224    -0.080    -0.075  0.5903  0.6711  0.4485
              Bcc     0.0202     2.717     0.970     0.906  0.8054 -0.5265 -0.2723
 
              Baa    -0.1332    -5.138    -1.833    -1.714 -0.1334  0.8085  0.5732
     7 N(14)  Bbb    -0.1003    -3.867    -1.380    -1.290 -0.0184 -0.5803  0.8142
              Bcc     0.2335     9.005     3.213     3.004  0.9909  0.0981  0.0923
 
              Baa    -0.0007    -0.099    -0.035    -0.033  0.7204  0.3192  0.6158
     8 C(13)  Bbb    -0.0007    -0.093    -0.033    -0.031 -0.6341 -0.0566  0.7712
              Bcc     0.0014     0.192     0.069     0.064 -0.2810  0.9460 -0.1616
 
              Baa    -0.0018    -0.244    -0.087    -0.081 -0.5755  0.3121  0.7559
     9 C(13)  Bbb    -0.0017    -0.228    -0.081    -0.076  0.8139  0.3083  0.4924
              Bcc     0.0035     0.472     0.168     0.157 -0.0794  0.8986 -0.4315
 
              Baa    -0.0051    -0.682    -0.243    -0.227  0.6789  0.1653  0.7154
    10 C(13)  Bbb    -0.0038    -0.511    -0.182    -0.171  0.7248 -0.3064 -0.6170
              Bcc     0.0089     1.193     0.426     0.398  0.1172  0.9374 -0.3278
 
              Baa    -0.0137    -1.843    -0.658    -0.615 -0.5644  0.2958  0.7707
    11 C(13)  Bbb    -0.0062    -0.839    -0.299    -0.280  0.7287  0.6172  0.2967
              Bcc     0.0200     2.681     0.957     0.894 -0.3879  0.7291 -0.5639
 
              Baa    -0.0140    -0.541    -0.193    -0.180 -0.5992  0.2552  0.7588
    12 N(14)  Bbb    -0.0042    -0.161    -0.058    -0.054  0.7977  0.1095  0.5931
              Bcc     0.0182     0.702     0.250     0.234  0.0682  0.9607 -0.2692
 
              Baa    -0.0220    -2.946    -1.051    -0.983 -0.5838  0.2631  0.7681
    13 C(13)  Bbb    -0.0032    -0.431    -0.154    -0.144  0.5366 -0.5849  0.6082
              Bcc     0.0252     3.377     1.205     1.126  0.6093  0.7672  0.2003
 
              Baa    -0.1456    -5.615    -2.004    -1.873  0.7684  0.0963  0.6326
    14 N(14)  Bbb    -0.1104    -4.257    -1.519    -1.420 -0.6352  0.2342  0.7359
              Bcc     0.2560     9.872     3.523     3.293  0.0773  0.9674 -0.2412
 
              Baa    -0.0008    -0.404    -0.144    -0.135 -0.2899  0.9422  0.1679
    15 H(1)   Bbb    -0.0006    -0.347    -0.124    -0.116 -0.5589 -0.3091  0.7695
              Bcc     0.0014     0.751     0.268     0.250  0.7769  0.1293  0.6162
 
              Baa    -0.0004    -0.228    -0.081    -0.076 -0.4397  0.7035  0.5584
    16 H(1)   Bbb    -0.0004    -0.211    -0.075    -0.070 -0.2061 -0.6841  0.6996
              Bcc     0.0008     0.439     0.157     0.146  0.8742  0.1925  0.4458
 
              Baa    -0.0006    -0.329    -0.117    -0.110 -0.3657  0.3389  0.8668
    17 H(1)   Bbb    -0.0005    -0.293    -0.105    -0.098  0.2000  0.9382 -0.2825
              Bcc     0.0012     0.622     0.222     0.207  0.9090 -0.0700  0.4109
 
              Baa    -0.0010    -0.524    -0.187    -0.175 -0.1726 -0.2814  0.9439
    18 H(1)   Bbb    -0.0007    -0.399    -0.142    -0.133 -0.5827  0.8018  0.1325
              Bcc     0.0017     0.923     0.329     0.308  0.7942  0.5271  0.3024
 
              Baa    -0.0008    -0.421    -0.150    -0.140 -0.2472  0.9607 -0.1267
    19 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102 -0.0740  0.1117  0.9910
              Bcc     0.0014     0.726     0.259     0.242  0.9661  0.2543  0.0435
 
              Baa    -0.0049    -2.631    -0.939    -0.878 -0.1054 -0.5296  0.8416
    20 H(1)   Bbb    -0.0038    -2.002    -0.714    -0.668  0.8219 -0.5229 -0.2261
              Bcc     0.0087     4.633     1.653     1.546  0.5599  0.6679  0.4904
 
              Baa    -0.0015    -0.826    -0.295    -0.275 -0.0341 -0.5648  0.8245
    21 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.2555  0.7926  0.5536
              Bcc     0.0026     1.397     0.498     0.466  0.9662 -0.2296 -0.1173
 
              Baa    -0.0045    -2.399    -0.856    -0.800  0.3639 -0.1218  0.9234
    22 H(1)   Bbb    -0.0038    -2.003    -0.715    -0.668  0.5464  0.8309 -0.1057
              Bcc     0.0083     4.402     1.571     1.468  0.7544 -0.5430 -0.3689
 
              Baa    -0.0006    -0.302    -0.108    -0.101 -0.6820 -0.0199  0.7311
    23 H(1)   Bbb    -0.0005    -0.291    -0.104    -0.097  0.7241  0.1224  0.6787
              Bcc     0.0011     0.593     0.212     0.198 -0.1030  0.9923 -0.0690
 
              Baa    -0.0007    -0.378    -0.135    -0.126  0.4286  0.2856  0.8572
    24 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108  0.8181  0.2798 -0.5023
              Bcc     0.0013     0.703     0.251     0.234 -0.3834  0.9166 -0.1138
 
              Baa    -0.0004    -0.216    -0.077    -0.072  0.6220  0.3750  0.6874
    25 H(1)   Bbb    -0.0004    -0.209    -0.075    -0.070  0.7428 -0.0050 -0.6694
              Bcc     0.0008     0.426     0.152     0.142 -0.2476  0.9270 -0.2817
 
              Baa    -0.0010    -0.514    -0.184    -0.172 -0.6410  0.2950  0.7086
    26 H(1)   Bbb    -0.0008    -0.403    -0.144    -0.134  0.7057  0.5896  0.3929
              Bcc     0.0017     0.917     0.327     0.306 -0.3019  0.7519 -0.5861
 
              Baa    -0.0008    -0.423    -0.151    -0.141  0.3574  0.4635  0.8108
    27 H(1)   Bbb    -0.0006    -0.318    -0.113    -0.106  0.9324 -0.2269 -0.2813
              Bcc     0.0014     0.740     0.264     0.247  0.0536  0.8566 -0.5132
 
              Baa    -0.0050    -2.659    -0.949    -0.887 -0.4332  0.5060  0.7459
    28 H(1)   Bbb    -0.0035    -1.874    -0.669    -0.625  0.7536  0.6572 -0.0082
              Bcc     0.0085     4.533     1.617     1.512  0.4944 -0.5585  0.6660
 
              Baa    -0.0017    -0.928    -0.331    -0.309 -0.5896  0.2523  0.7673
    29 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.197  0.7222 -0.2607  0.6407
              Bcc     0.0028     1.519     0.542     0.507  0.3617  0.9318 -0.0285
 
              Baa    -0.0051    -2.702    -0.964    -0.901 -0.4612  0.0722  0.8843
    30 H(1)   Bbb    -0.0040    -2.132    -0.761    -0.711 -0.6184  0.6886 -0.3788
              Bcc     0.0091     4.834     1.725     1.612  0.6363  0.7216  0.2729
 
              Baa    -0.0865     6.257     2.233     2.087  0.9357 -0.1735 -0.3070
    31 O(17)  Bbb    -0.0839     6.067     2.165     2.024  0.3446  0.6349  0.6914
              Bcc     0.1703   -12.324    -4.398    -4.111 -0.0750  0.7528 -0.6539
 
              Baa    -0.0113    -6.024    -2.149    -2.009  0.0436  0.5884  0.8074
    32 H(1)   Bbb    -0.0043    -2.296    -0.819    -0.766  0.8623  0.3860 -0.3279
              Bcc     0.0156     8.320     2.969     2.775 -0.5046  0.7105 -0.4906
 
              Baa    -0.0108    -5.784    -2.064    -1.929  0.0793  0.5996  0.7963
    33 H(1)   Bbb    -0.0049    -2.588    -0.924    -0.863  0.8788 -0.4191  0.2281
              Bcc     0.0157     8.372     2.987     2.793  0.4705  0.6818 -0.5602
 
              Baa    -3.3899  -479.949  -171.258  -160.094  0.0499  0.4041  0.9133
    34 Cu(63) Bbb     1.5909   225.236    80.370    75.131  0.0513  0.9122 -0.4065
              Bcc     1.7991   254.713    90.888    84.963  0.9974 -0.0672 -0.0248
 
              Baa    -0.0013    -0.175    -0.062    -0.058 -0.0983  0.8496 -0.5182
    35 C(13)  Bbb    -0.0010    -0.140    -0.050    -0.047  0.9812  0.1697  0.0920
              Bcc     0.0023     0.315     0.112     0.105 -0.1661  0.4994  0.8503
 
              Baa    -0.0008    -0.416    -0.148    -0.139  0.0672  0.8939 -0.4431
    36 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.9504  0.0779  0.3013
              Bcc     0.0015     0.823     0.294     0.275 -0.3038  0.4414  0.8443
 
              Baa    -0.0013    -0.690    -0.246    -0.230  0.1439  0.9403 -0.3083
    37 H(1)   Bbb    -0.0013    -0.671    -0.240    -0.224  0.9863 -0.1109  0.1220
              Bcc     0.0026     1.362     0.486     0.454 -0.0806  0.3217  0.9434
 
              Baa    -0.0009    -0.498    -0.178    -0.166 -0.2069  0.7671 -0.6072
    38 H(1)   Bbb    -0.0009    -0.483    -0.172    -0.161  0.9766  0.1996 -0.0806
              Bcc     0.0018     0.982     0.350     0.327 -0.0594  0.6096  0.7905
 
              Baa    -0.0027    -0.367    -0.131    -0.122 -0.0390  0.7683 -0.6388
    39 C(13)  Bbb    -0.0019    -0.249    -0.089    -0.083  0.9345  0.2544  0.2489
              Bcc     0.0046     0.616     0.220     0.205 -0.3538  0.5873  0.7280
 
              Baa    -0.0052    -2.791    -0.996    -0.931  0.0172  0.7136 -0.7004
    40 H(1)   Bbb    -0.0048    -2.543    -0.908    -0.848  0.9857  0.1054  0.1316
              Bcc     0.0100     5.335     1.904     1.780 -0.1678  0.6926  0.7015
 
              Baa    -0.0018    -0.958    -0.342    -0.319  0.2547 -0.4945  0.8310
    41 H(1)   Bbb    -0.0016    -0.880    -0.314    -0.293  0.8730  0.4872  0.0224
              Bcc     0.0034     1.837     0.656     0.613 -0.4160  0.7198  0.5558
 
              Baa    -0.0043    -0.578    -0.206    -0.193  0.1090  0.9646 -0.2401
    42 C(13)  Bbb    -0.0019    -0.254    -0.091    -0.085  0.8741  0.0220  0.4853
              Bcc     0.0062     0.832     0.297     0.277 -0.4734  0.2627  0.8407
 
              Baa    -0.0016    -0.857    -0.306    -0.286  0.2088  0.9720 -0.1079
    43 H(1)   Bbb    -0.0014    -0.755    -0.269    -0.252  0.7197 -0.0781  0.6899
              Bcc     0.0030     1.612     0.575     0.538 -0.6621  0.2217  0.7159
 
              Baa    -0.0037    -1.951    -0.696    -0.651  0.6318  0.6968  0.3395
    44 H(1)   Bbb    -0.0032    -1.687    -0.602    -0.563 -0.5936  0.7167 -0.3660
              Bcc     0.0068     3.638     1.298     1.213 -0.4984  0.0297  0.8664
 
              Baa    -0.0124    -1.671    -0.596    -0.557  0.0229  0.9925 -0.1204
    45 C(13)  Bbb    -0.0068    -0.917    -0.327    -0.306  0.6059  0.0820  0.7913
              Bcc     0.0193     2.587     0.923     0.863  0.7952 -0.0911 -0.5994
 
              Baa    -0.1545    11.182     3.990     3.730 -0.2336  0.3675  0.9002
    46 O(17)  Bbb    -0.1371     9.919     3.539     3.309  0.3651  0.8912 -0.2691
              Bcc     0.2916   -21.101    -7.529    -7.039  0.9012 -0.2658  0.3424
 
              Baa    -0.0107    -0.412    -0.147    -0.137 -0.2338  0.9467 -0.2217
    47 N(14)  Bbb    -0.0066    -0.255    -0.091    -0.085  0.0657  0.2429  0.9678
              Bcc     0.0173     0.666     0.238     0.222  0.9701  0.2117 -0.1190
 
              Baa    -0.0024    -1.292    -0.461    -0.431  0.1395  0.9163 -0.3754
    48 H(1)   Bbb    -0.0016    -0.872    -0.311    -0.291 -0.1169  0.3917  0.9127
              Bcc     0.0041     2.165     0.772     0.722  0.9833 -0.0834  0.1618
 
              Baa    -0.0016    -0.841    -0.300    -0.280  0.0045  0.8760 -0.4823
    49 H(1)   Bbb    -0.0012    -0.623    -0.222    -0.208  0.4379  0.4319  0.7885
              Bcc     0.0027     1.464     0.522     0.488  0.8990 -0.2147 -0.3817
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C14H27Cu1N5O2(2+,2)\LONG\
 20-Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\Title Card Requi
 red\\2,2\C,-4.0620623409,3.3077308443,1.8275854541\C,-4.1552766585,2.7
 907159324,0.3652941381\C,-2.9090464085,2.0756870005,-0.0747678793\C,-2
 .5854092989,0.7284318059,-0.1146130916\N,-1.7408977032,2.7365344541,-0
 .4854594501\C,-0.7637829656,1.8223919403,-0.7528692219\N,-1.24761945,0
 .584670156,-0.5322052633\C,4.1120239488,2.2869539912,2.5630825687\C,3.
 2051325564,1.1310334612,3.0666603521\C,2.5848423056,0.3256756172,1.958
 2239958\C,1.2757524233,0.2128740796,1.5167797713\N,3.3250084434,-0.506
 6322513,1.1019850145\C,2.4907644744,-1.092826909,0.1968938767\N,1.2297
 802443,-0.6695916253,0.4217894971\H,-3.9023689779,2.4812470994,2.52974
 37726\H,-4.9956468197,3.8095492105,2.1025342503\H,-3.2466023413,4.0310
 086324,1.9535662845\H,-5.0024142921,2.1018489906,0.2769684648\H,-4.364
 6393663,3.6298436349,-0.3117161213\H,-3.2106746009,-0.1139657273,0.134
 2377047\H,-1.6446882073,3.7422637142,-0.5833493217\H,0.2303737851,2.06
 89914855,-1.0887970595\H,4.9681005663,1.9175666681,1.9839420249\H,3.55
 11350485,2.9889960479,1.9352623865\H,4.5106805531,2.8418922014,3.41862
 0779\H,2.3978994365,1.5427844692,3.6822955853\H,3.7870060554,0.4689617
 416,3.7229327337\H,0.3934762627,0.6876789984,1.9118771631\H,4.32941060
 44,-0.6450466264,1.1474717166\H,2.8023327919,-1.780879284,-0.572180564
 2\O,-1.5298323982,-1.6331906101,-2.2199973121\H,-1.4519225351,-2.51517
 99577,-2.6320354517\H,-2.1160392126,-1.0249538541,-2.7084215028\Cu,-0.
 3242110279,-1.1558511886,-0.6888346037\C,-2.8779328079,-3.5519236155,2
 .4979453372\H,-2.8045672345,-4.4831999176,3.0723241887\H,-2.4513908758
 ,-2.7457477719,3.1093623855\H,-3.94322742,-3.3408383938,2.3525005886\C
 ,-2.1579598652,-3.6760835789,1.1400021081\H,-2.2758380348,-2.740565002
 ,0.5707059169\H,-2.6279929204,-4.4694836511,0.5434778962\C,-0.64152849
 89,-3.9903316856,1.3182070968\H,-0.5265845932,-4.9238756176,1.87991446
 81\H,-0.172869954,-3.1937614372,1.9121266306\C,0.0866154952,-4.0795828
 049,-0.0070823622\O,0.1874323931,-3.0641407702,-0.8095028232\N,0.62092
 03439,-5.2512047119,-0.3862521565\H,1.0959377681,-5.3347286482,-1.2812
 170868\H,0.5549259211,-6.0792066614,0.1958457576\\Version=ES64L-G09Rev
 D.01\State=2-A\HF=-1169.5914057\S2=0.752203\S2-1=0.\S2A=0.750004\RMSD=
 3.038e-09\RMSF=1.538e-06\Dipole=0.7671285,-1.1794674,-1.3088812\Quadru
 pole=2.0898113,26.4119684,-28.5017798,-11.2833969,11.2784387,6.2441707
 \PG=C01 [X(C14H27Cu1N5O2)]\\@


 THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE
 HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.
 Job cpu time:       0 days  4 hours 35 minutes 37.8 seconds.
 File lengths (MBytes):  RWF=     78 Int=      0 D2E=      0 Chk=     10 Scr=      1
 Normal termination of Gaussian 09 at Mon Apr 20 00:09:47 2020.
